6-[(E)-3-(3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-2-yl)-3-oxoprop-1-enyl]-3-methyl-3,4-dihydro-1H-1,8-naphthyridin-2-one;bis((E)-3-(2,4-dioxo-3-propyl-1H-pyrido[2,3-d]pyrimidin-6-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide);methane;3-methyl-6-[(E)-3-oxo-3-(1,3,4,5-tetrahydro-[1]benzofuro[2,3-c]azepin-2-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one

C96H96N14O14 — CID 161253672

IUPAC6-[(E)-3-(3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-2-yl)-3-oxoprop-1-enyl]-3-methyl-3,4-dihydro-1H-1,8-naphthyridin-2-one;bis((E)-3-(2,4-dioxo-3-propyl-1H-pyrido[2,3-d]pyrimidin-6-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide);methane;3-methyl-6-[(E)-3-oxo-3-(1,3,4,5-tetrahydro-[1]benzofuro[2,3-c]azepin-2-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESC.CC1Cc2cc(/C=C/C(=O)N3CCCc4c(oc5ccccc45)C3)cnc2NC1=O.CC1Cc2cc(/C=C/C(=O)N3CCc4c(oc5ccccc45)C3)cnc2NC1=O.CCCn1c(=O)[nH]c2ncc(/C=C/C(=O)N(C)Cc3oc4ccccc4c3C)cc2c1=O.CCCn1c(=O)[nH]c2ncc(/C=C/C(=O)N(C)Cc3oc4ccccc4c3C)cc2c1=O
InChIInChI=1S/2C24H24N4O4.C24H23N3O3.C23H21N3O3.CH4/c2*1-4-11-28-23(30)18-12-16(13-25-22(18)26-24(28)31)9-10-21(29)27(3)14-20-15(2)17-7-5-6-8-19(17)32-20;1-15-11-17-12-16(13-25-23(17)26-24(15)29)8-9-22(28)27-10-4-6-19-18-5-2-3-7-20(18)30-21(19)14-27;1-14-10-16-11-15(12-24-22(16)25-23(14)28)6-7-21(27)26-9-8-18-17-4-2-3-5-19(17)29-20(18)13-26;/h2*5-10,12-13H,4,11,14H2,1-3H3,(H,25,26,31);2-3,5,7-9,12-13,15H,4,6,10-11,14H2,1H3,(H,25,26,29);2-7,11-12,14H,8-10,13H2,1H3,(H,24,25,28);1H4/b2*10-9+;9-8+;7-6+;
InChIKeyVBPOFBKBTBLHQG-DSJYZHGASA-N
MW1669.91 g/mol
LogP14.58
Rot. Bonds16

About 6-[(E)-3-(3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-2-yl)-3-oxoprop-1-enyl]-3-methyl-3,4-dihydro-1H-1,8-naphthyridin-2-one;bis((E)-3-(2,4-dioxo-3-propyl-1H-pyrido[2,3-d]pyrimidin-6-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide);methane;3-methyl-6-[(E)-3-oxo-3-(1,3,4,5-tetrahydro-[1]benzofuro[2,3-c]azepin-2-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one

6-[(E)-3-(3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-2-yl)-3-oxoprop-1-enyl]-3-methyl-3,4-dihydro-1H-1,8-naphthyridin-2-one;bis((E)-3-(2,4-dioxo-3-propyl-1H-pyrido[2,3-d]pyrimidin-6-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide);methane;3-methyl-6-[(E)-3-oxo-3-(1,3,4,5-tetrahydro-[1]benzofuro[2,3-c]azepin-2-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (PubChem CID 161253672) has the molecular formula C96H96N14O14 and a molecular weight of 1669.91 g/mol. Its IUPAC name is 6-[(E)-3-(3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-2-yl)-3-oxoprop-1-enyl]-3-methyl-3,4-dihydro-1H-1,8-naphthyridin-2-one;bis((E)-3-(2,4-dioxo-3-propyl-1H-pyrido[2,3-d]pyrimidin-6-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide);methane;3-methyl-6-[(E)-3-oxo-3-(1,3,4,5-tetrahydro-[1]benzofuro[2,3-c]azepin-2-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name6-[(E)-3-(3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-2-yl)-3-oxoprop-1-enyl]-3-methyl-3,4-dihydro-1H-1,8-naphthyridin-2-one;bis((E)-3-(2,4-dioxo-3-propyl-1H-pyrido[2,3-d]pyrimidin-6-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide);methane;3-methyl-6-[(E)-3-oxo-3-(1,3,4,5-tetrahydro-[1]benzofuro[2,3-c]azepin-2-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
PubChem CID161253672
Molecular FormulaC96H96N14O14
Molecular Weight1669.91 g/mol
Exact Mass1668.72
IUPAC Name6-[(E)-3-(3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-2-yl)-3-oxoprop-1-enyl]-3-methyl-3,4-dihydro-1H-1,8-naphthyridin-2-one;bis((E)-3-(2,4-dioxo-3-propyl-1H-pyrido[2,3-d]pyrimidin-6-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide);methane;3-methyl-6-[(E)-3-oxo-3-(1,3,4,5-tetrahydro-[1]benzofuro[2,3-c]azepin-2-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESC.CC1Cc2cc(/C=C/C(=O)N3CCCc4c(oc5ccccc45)C3)cnc2NC1=O.CC1Cc2cc(/C=C/C(=O)N3CCc4c(oc5ccccc45)C3)cnc2NC1=O.CCCn1c(=O)[nH]c2ncc(/C=C/C(=O)N(C)Cc3oc4ccccc4c3C)cc2c1=O.CCCn1c(=O)[nH]c2ncc(/C=C/C(=O)N(C)Cc3oc4ccccc4c3C)cc2c1=O
InChIInChI=1S/2C24H24N4O4.C24H23N3O3.C23H21N3O3.CH4/c2*1-4-11-28-23(30)18-12-16(13-25-22(18)26-24(28)31)9-10-21(29)27(3)14-20-15(2)17-7-5-6-8-19(17)32-20;1-15-11-17-12-16(13-25-23(17)26-24(15)29)8-9-22(28)27-10-4-6-19-18-5-2-3-7-20(18)30-21(19)14-27;1-14-10-16-11-15(12-24-22(16)25-23(14)28)6-7-21(27)26-9-8-18-17-4-2-3-5-19(17)29-20(18)13-26;/h2*5-10,12-13H,4,11,14H2,1-3H3,(H,25,26,31);2-3,5,7-9,12-13,15H,4,6,10-11,14H2,1H3,(H,25,26,29);2-7,11-12,14H,8-10,13H2,1H3,(H,24,25,28);1H4/b2*10-9+;9-8+;7-6+;
InChIKeyVBPOFBKBTBLHQG-DSJYZHGASA-N
XLogP14.58
TPSA353.28 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001669.91
LogP ≤ 514.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-[(E)-3-(3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-2-yl)-3-oxoprop-1-enyl]-3-methyl-3,4-dihydro-1H-1,8-naphthyridin-2-one;bis((E)-3-(2,4-dioxo-3-propyl-1H-pyrido[2,3-d]pyrimidin-6-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide);methane;3-methyl-6-[(E)-3-oxo-3-(1,3,4,5-tetrahydro-[1]benzofuro[2,3-c]azepin-2-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one with MolForge

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Launch Full Analysis

Related Compounds

Afn-1252
CID 10407120
(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide
CID 23658205
N-Methyl-N-[(3-Methyl-1-Benzofuran-2-Yl)methyl]-3-(7-Oxo-5,6,7,8-Tetrahydro-1,8-Naphthyridin-3-Yl)propanamide
CID 57576874
(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide
CID 23658248
API-1252;Debio 1452
CID 66780180
bis(2,6-difluoro-N-[5-[2-(trifluoromethyl)-1-benzofuran-3-yl]-2-pyridinyl]benzamide);2-fluoro-N-[5-[2-(trifluoromethyl)-1-benzofuran-3-yl]-2-pyridinyl]benzamide;2-methyl-N-[5-[2-(trifluoromethyl)-1-benzofuran-3-yl]-2-pyridinyl]benzamide
CID 123191675
(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enamide
CID 10005761
(E)-N-Methyl-N-(3-methyl-benzofuran-2-ylmethyl)-3-[4-(3-morpholin-4-yl-propyl)-2-oxo-2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]acrylamide hydrochloride
CID 10053374
(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[4-(3-morpholin-4-ylpropyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enamide
CID 10053375
(E)-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]-3-[4-(3-morpholin-4-ylpropyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enamide
CID 10053377
(S)-(E)-N-Methyl-N-(3-methylbenzofuran-2-ylmethyl)-3-(10-oxo-2,3,4,9,10,10a-hexahydro-1H-3a,8,9-triazabenzo[f]azulen-6-yl)acrylamide
CID 16659660
(R)-(E)-N-Methyl-N-(3-methylbenzofuran-2-ylmethyl)-3-(10-oxo-2,3,4,9,10,10a-hexahydro-1H-3a,8,9-triazabenzo[f]azulen-6-yl)acrylamide
CID 16659662

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-3-(3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-2-yl)-3-oxoprop-1-enyl]-3-methyl-3,4-dihydro-1H-1,8-naphthyridin-2-one;bis((E)-3-(2,4-dioxo-3-propyl-1H-pyrido[2,3-d]pyrimidin-6-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide);methane;3-methyl-6-[(E)-3-oxo-3-(1,3,4,5-tetrahydro-[1]benzofuro[2,3-c]azepin-2-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The IUPAC name of 6-[(E)-3-(3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-2-yl)-3-oxoprop-1-enyl]-3-methyl-3,4-dihydro-1H-1,8-naphthyridin-2-one;bis((E)-3-(2,4-dioxo-3-propyl-1H-pyrido[2,3-d]pyrimidin-6-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide);methane;3-methyl-6-[(E)-3-oxo-3-(1,3,4,5-tetrahydro-[1]benzofuro[2,3-c]azepin-2-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 161253672) is 6-[(E)-3-(3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-2-yl)-3-oxoprop-1-enyl]-3-methyl-3,4-dihydro-1H-1,8-naphthyridin-2-one;bis((E)-3-(2,4-dioxo-3-propyl-1H-pyrido[2,3-d]pyrimidin-6-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide);methane;3-methyl-6-[(E)-3-oxo-3-(1,3,4,5-tetrahydro-[1]benzofuro[2,3-c]azepin-2-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for 6-[(E)-3-(3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-2-yl)-3-oxoprop-1-enyl]-3-methyl-3,4-dihydro-1H-1,8-naphthyridin-2-one;bis((E)-3-(2,4-dioxo-3-propyl-1H-pyrido[2,3-d]pyrimidin-6-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide);methane;3-methyl-6-[(E)-3-oxo-3-(1,3,4,5-tetrahydro-[1]benzofuro[2,3-c]azepin-2-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 6-[(E)-3-(3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-2-yl)-3-oxoprop-1-enyl]-3-methyl-3,4-dihydro-1H-1,8-naphthyridin-2-one;bis((E)-3-(2,4-dioxo-3-propyl-1H-pyrido[2,3-d]pyrimidin-6-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide);methane;3-methyl-6-[(E)-3-oxo-3-(1,3,4,5-tetrahydro-[1]benzofuro[2,3-c]azepin-2-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is C.CC1Cc2cc(/C=C/C(=O)N3CCCc4c(oc5ccccc45)C3)cnc2NC1=O.CC1Cc2cc(/C=C/C(=O)N3CCc4c(oc5ccccc45)C3)cnc2NC1=O.CCCn1c(=O)[nH]c2ncc(/C=C/C(=O)N(C)Cc3oc4ccccc4c3C)cc2c1=O.CCCn1c(=O)[nH]c2ncc(/C=C/C(=O)N(C)Cc3oc4ccccc4c3C)cc2c1=O.
What is the InChIKey of 6-[(E)-3-(3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-2-yl)-3-oxoprop-1-enyl]-3-methyl-3,4-dihydro-1H-1,8-naphthyridin-2-one;bis((E)-3-(2,4-dioxo-3-propyl-1H-pyrido[2,3-d]pyrimidin-6-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide);methane;3-methyl-6-[(E)-3-oxo-3-(1,3,4,5-tetrahydro-[1]benzofuro[2,3-c]azepin-2-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The InChIKey is VBPOFBKBTBLHQG-DSJYZHGASA-N. The full InChI is InChI=1S/2C24H24N4O4.C24H23N3O3.C23H21N3O3.CH4/c2*1-4-11-28-23(30)18-12-16(13-25-22(18)26-24(28)31)9-10-21(29)27(3)14-20-15(2)17-7-5-6-8-19(17)32-20;1-15-11-17-12-16(13-25-23(17)26-24(15)29)8-9-22(28)27-10-4-6-19-18-5-2-3-7-20(18)30-21(19)14-27;1-14-10-16-11-15(12-24-22(16)25-23(14)28)6-7-21(27)26-9-8-18-17-4-2-3-5-19(17)29-20(18)13-26;/h2*5-10,12-13H,4,11,14H2,1-3H3,(H,25,26,31);2-3,5,7-9,12-13,15H,4,6,10-11,14H2,1H3,(H,25,26,29);2-7,11-12,14H,8-10,13H2,1H3,(H,24,25,28);1H4/b2*10-9+;9-8+;7-6+;.
What are the key properties of 6-[(E)-3-(3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-2-yl)-3-oxoprop-1-enyl]-3-methyl-3,4-dihydro-1H-1,8-naphthyridin-2-one;bis((E)-3-(2,4-dioxo-3-propyl-1H-pyrido[2,3-d]pyrimidin-6-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide);methane;3-methyl-6-[(E)-3-oxo-3-(1,3,4,5-tetrahydro-[1]benzofuro[2,3-c]azepin-2-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
6-[(E)-3-(3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-2-yl)-3-oxoprop-1-enyl]-3-methyl-3,4-dihydro-1H-1,8-naphthyridin-2-one;bis((E)-3-(2,4-dioxo-3-propyl-1H-pyrido[2,3-d]pyrimidin-6-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide);methane;3-methyl-6-[(E)-3-oxo-3-(1,3,4,5-tetrahydro-[1]benzofuro[2,3-c]azepin-2-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one has a molecular weight of 1669.91 g/mol, XLogP of 14.58, 16 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-3-(3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-2-yl)-3-oxoprop-1-enyl]-3-methyl-3,4-dihydro-1H-1,8-naphthyridin-2-one;bis((E)-3-(2,4-dioxo-3-propyl-1H-pyrido[2,3-d]pyrimidin-6-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide);methane;3-methyl-6-[(E)-3-oxo-3-(1,3,4,5-tetrahydro-[1]benzofuro[2,3-c]azepin-2-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 161253672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).