(8aR)-3-(methylideneamino)-4-[(E)-2-[[5-methyl-8-(2-oxopyrrolidin-1-yl)-5H-chromeno[4,3-c]pyridin-3-yl]amino]prop-1-enyl]-1,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazin-6-one

C28H29N5O4 — CID 166717050

IUPAC(8aR)-3-(methylideneamino)-4-[(E)-2-[[5-methyl-8-(2-oxopyrrolidin-1-yl)-5H-chromeno[4,3-c]pyridin-3-yl]amino]prop-1-enyl]-1,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazin-6-one
SMILESC=NC1=C(/C=C(\C)Nc2cc3c(cn2)-c2ccc(N4CCCC4=O)cc2OC3C)N2C(=O)CC[C@@H]2CO1
InChIInChI=1S/C28H29N5O4/c1-16(11-23-28(29-3)36-15-19-7-9-27(35)33(19)23)31-25-13-21-17(2)37-24-12-18(32-10-4-5-26(32)34)6-8-20(24)22(21)14-30-25/h6,8,11-14,17,19H,3-5,7,9-10,15H2,1-2H3,(H,30,31)/b16-11+/t17?,19-/m1/s1
InChIKeyAPFDZVCLBGDSFQ-XPZMKMFOSA-N
MW499.57 g/mol
LogP4.54
Rot. Bonds5

About (8aR)-3-(methylideneamino)-4-[(E)-2-[[5-methyl-8-(2-oxopyrrolidin-1-yl)-5H-chromeno[4,3-c]pyridin-3-yl]amino]prop-1-enyl]-1,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazin-6-one

(8aR)-3-(methylideneamino)-4-[(E)-2-[[5-methyl-8-(2-oxopyrrolidin-1-yl)-5H-chromeno[4,3-c]pyridin-3-yl]amino]prop-1-enyl]-1,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazin-6-one (PubChem CID 166717050) has the molecular formula C28H29N5O4 and a molecular weight of 499.57 g/mol. Its IUPAC name is (8aR)-3-(methylideneamino)-4-[(E)-2-[[5-methyl-8-(2-oxopyrrolidin-1-yl)-5H-chromeno[4,3-c]pyridin-3-yl]amino]prop-1-enyl]-1,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazin-6-one.

Molecular Properties

Compound Name(8aR)-3-(methylideneamino)-4-[(E)-2-[[5-methyl-8-(2-oxopyrrolidin-1-yl)-5H-chromeno[4,3-c]pyridin-3-yl]amino]prop-1-enyl]-1,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazin-6-one
PubChem CID166717050
Molecular FormulaC28H29N5O4
Molecular Weight499.57 g/mol
Exact Mass499.22
IUPAC Name(8aR)-3-(methylideneamino)-4-[(E)-2-[[5-methyl-8-(2-oxopyrrolidin-1-yl)-5H-chromeno[4,3-c]pyridin-3-yl]amino]prop-1-enyl]-1,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazin-6-one
SMILESC=NC1=C(/C=C(\C)Nc2cc3c(cn2)-c2ccc(N4CCCC4=O)cc2OC3C)N2C(=O)CC[C@@H]2CO1
InChIInChI=1S/C28H29N5O4/c1-16(11-23-28(29-3)36-15-19-7-9-27(35)33(19)23)31-25-13-21-17(2)37-24-12-18(32-10-4-5-26(32)34)6-8-20(24)22(21)14-30-25/h6,8,11-14,17,19H,3-5,7,9-10,15H2,1-2H3,(H,30,31)/b16-11+/t17?,19-/m1/s1
InChIKeyAPFDZVCLBGDSFQ-XPZMKMFOSA-N
XLogP4.54
TPSA96.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (8aR)-3-(methylideneamino)-4-[(E)-2-[[5-methyl-8-(2-oxopyrrolidin-1-yl)-5H-chromeno[4,3-c]pyridin-3-yl]amino]prop-1-enyl]-1,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazin-6-one with MolForge

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Related Compounds

1-(3-amino-5-methyl-5H-chromeno[4,3-c]pyridin-8-yl)pyrrolidin-2-one
CID 142611989
1-[(5S)-3-[(5-amino-3-pyridinyl)amino]-5-methyl-5H-chromeno[4,3-c]pyridin-8-yl]pyrrolidin-2-one
CID 155225587
1-[5-methyl-3-(pyridazin-3-ylamino)-5H-chromeno[4,3-c]pyridin-8-yl]pyrrolidin-2-one
CID 142612064
1-[3-[[2-(hydroxymethyl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]amino]-5-methyl-5H-chromeno[4,3-c]pyridin-8-yl]pyrrolidin-2-one
CID 166707860
1-[5-methyl-3-[[1-(2-methylpropanoyl)-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]amino]-5H-chromeno[4,3-c]pyridin-8-yl]pyrrolidin-2-one
CID 142612084
1-[(3-aminophenyl)methyl]-3-[5-[[5-methyl-8-(2-oxopyrrolidin-1-yl)-5H-chromeno[4,3-c]pyridin-3-yl]amino]-3-pyridinyl]imidazolidin-2-one
CID 142612116
1-(5-methyl-4-pyridin-4-yl-5H-chromeno[4,3-c]pyridin-8-yl)pyrrolidin-2-one
CID 142612210
(6S)-12-[[9-fluoro-5-methyl-8-(2-oxopyrrolidin-1-yl)-5H-chromeno[4,3-c]pyridin-3-yl]amino]-4,4-dimethyl-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one
CID 142612038
(6S)-12-[[5-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrazin-2-yl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one
CID 142612466
1-[4-[4-cyclopropyl-6-[[(6S)-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-12-yl]amino]-3-pyridinyl]phenyl]pyrrolidin-2-one
CID 166787996
(6S)-12-[[5-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-methyl-2-pyridinyl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one
CID 142612710
(6S)-12-[[5-[4-(2-oxopyrrolidin-1-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-yl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one
CID 155387279

Frequently Asked Questions

What is the IUPAC name of (8aR)-3-(methylideneamino)-4-[(E)-2-[[5-methyl-8-(2-oxopyrrolidin-1-yl)-5H-chromeno[4,3-c]pyridin-3-yl]amino]prop-1-enyl]-1,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazin-6-one?
The IUPAC name of (8aR)-3-(methylideneamino)-4-[(E)-2-[[5-methyl-8-(2-oxopyrrolidin-1-yl)-5H-chromeno[4,3-c]pyridin-3-yl]amino]prop-1-enyl]-1,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazin-6-one (CID 166717050) is (8aR)-3-(methylideneamino)-4-[(E)-2-[[5-methyl-8-(2-oxopyrrolidin-1-yl)-5H-chromeno[4,3-c]pyridin-3-yl]amino]prop-1-enyl]-1,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazin-6-one.
What is the SMILES notation for (8aR)-3-(methylideneamino)-4-[(E)-2-[[5-methyl-8-(2-oxopyrrolidin-1-yl)-5H-chromeno[4,3-c]pyridin-3-yl]amino]prop-1-enyl]-1,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazin-6-one?
The canonical SMILES for (8aR)-3-(methylideneamino)-4-[(E)-2-[[5-methyl-8-(2-oxopyrrolidin-1-yl)-5H-chromeno[4,3-c]pyridin-3-yl]amino]prop-1-enyl]-1,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazin-6-one is C=NC1=C(/C=C(\C)Nc2cc3c(cn2)-c2ccc(N4CCCC4=O)cc2OC3C)N2C(=O)CC[C@@H]2CO1.
What is the InChIKey of (8aR)-3-(methylideneamino)-4-[(E)-2-[[5-methyl-8-(2-oxopyrrolidin-1-yl)-5H-chromeno[4,3-c]pyridin-3-yl]amino]prop-1-enyl]-1,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazin-6-one?
The InChIKey is APFDZVCLBGDSFQ-XPZMKMFOSA-N. The full InChI is InChI=1S/C28H29N5O4/c1-16(11-23-28(29-3)36-15-19-7-9-27(35)33(19)23)31-25-13-21-17(2)37-24-12-18(32-10-4-5-26(32)34)6-8-20(24)22(21)14-30-25/h6,8,11-14,17,19H,3-5,7,9-10,15H2,1-2H3,(H,30,31)/b16-11+/t17?,19-/m1/s1.
What are the key properties of (8aR)-3-(methylideneamino)-4-[(E)-2-[[5-methyl-8-(2-oxopyrrolidin-1-yl)-5H-chromeno[4,3-c]pyridin-3-yl]amino]prop-1-enyl]-1,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazin-6-one?
(8aR)-3-(methylideneamino)-4-[(E)-2-[[5-methyl-8-(2-oxopyrrolidin-1-yl)-5H-chromeno[4,3-c]pyridin-3-yl]amino]prop-1-enyl]-1,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazin-6-one has a molecular weight of 499.57 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-3-(methylideneamino)-4-[(E)-2-[[5-methyl-8-(2-oxopyrrolidin-1-yl)-5H-chromeno[4,3-c]pyridin-3-yl]amino]prop-1-enyl]-1,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazin-6-one is sourced from PubChem (CID 166717050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).