(E)-1-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-(4-morpholin-4-ylpiperidin-1-yl)prop-2-en-1-one;4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-(4-pyrrolidin-1-ylbutyl)benzamide

C55H72N10O3 — CID 87650770

IUPAC(E)-1-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-(4-morpholin-4-ylpiperidin-1-yl)prop-2-en-1-one;4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-(4-pyrrolidin-1-ylbutyl)benzamide
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(C(=O)/C=C/N2CCC(N3CCOCC3)CC2)cc1.CCc1nc2c(C)cc(C)nc2n1Cc1ccc(C(=O)NCCCCN2CCCC2)cc1
InChIInChI=1S/C29H37N5O2.C26H35N5O/c1-4-27-31-28-21(2)19-22(3)30-29(28)34(27)20-23-5-7-24(8-6-23)26(35)11-14-32-12-9-25(10-13-32)33-15-17-36-18-16-33;1-4-23-29-24-19(2)17-20(3)28-25(24)31(23)18-21-9-11-22(12-10-21)26(32)27-13-5-6-14-30-15-7-8-16-30/h5-8,11,14,19,25H,4,9-10,12-13,15-18,20H2,1-3H3;9-12,17H,4-8,13-16,18H2,1-3H3,(H,27,32)/b14-11+;
InChIKeySZQVZZSAMHFIQA-JHGYPSGKSA-N
MW921.25 g/mol
LogP8.42
Rot. Bonds16

About (E)-1-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-(4-morpholin-4-ylpiperidin-1-yl)prop-2-en-1-one;4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-(4-pyrrolidin-1-ylbutyl)benzamide

(E)-1-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-(4-morpholin-4-ylpiperidin-1-yl)prop-2-en-1-one;4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-(4-pyrrolidin-1-ylbutyl)benzamide (PubChem CID 87650770) has the molecular formula C55H72N10O3 and a molecular weight of 921.25 g/mol. Its IUPAC name is (E)-1-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-(4-morpholin-4-ylpiperidin-1-yl)prop-2-en-1-one;4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-(4-pyrrolidin-1-ylbutyl)benzamide.

Molecular Properties

Compound Name(E)-1-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-(4-morpholin-4-ylpiperidin-1-yl)prop-2-en-1-one;4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-(4-pyrrolidin-1-ylbutyl)benzamide
PubChem CID87650770
Molecular FormulaC55H72N10O3
Molecular Weight921.25 g/mol
Exact Mass920.58
IUPAC Name(E)-1-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-(4-morpholin-4-ylpiperidin-1-yl)prop-2-en-1-one;4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-(4-pyrrolidin-1-ylbutyl)benzamide
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(C(=O)/C=C/N2CCC(N3CCOCC3)CC2)cc1.CCc1nc2c(C)cc(C)nc2n1Cc1ccc(C(=O)NCCCCN2CCCC2)cc1
InChIInChI=1S/C29H37N5O2.C26H35N5O/c1-4-27-31-28-21(2)19-22(3)30-29(28)34(27)20-23-5-7-24(8-6-23)26(35)11-14-32-12-9-25(10-13-32)33-15-17-36-18-16-33;1-4-23-29-24-19(2)17-20(3)28-25(24)31(23)18-21-9-11-22(12-10-21)26(32)27-13-5-6-14-30-15-7-8-16-30/h5-8,11,14,19,25H,4,9-10,12-13,15-18,20H2,1-3H3;9-12,17H,4-8,13-16,18H2,1-3H3,(H,27,32)/b14-11+;
InChIKeySZQVZZSAMHFIQA-JHGYPSGKSA-N
XLogP8.42
TPSA126.54 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500921.25
LogP ≤ 58.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-(4-morpholin-4-ylpiperidin-1-yl)prop-2-en-1-one;4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-(4-pyrrolidin-1-ylbutyl)benzamide?
The IUPAC name of (E)-1-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-(4-morpholin-4-ylpiperidin-1-yl)prop-2-en-1-one;4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-(4-pyrrolidin-1-ylbutyl)benzamide (CID 87650770) is (E)-1-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-(4-morpholin-4-ylpiperidin-1-yl)prop-2-en-1-one;4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-(4-pyrrolidin-1-ylbutyl)benzamide.
What is the SMILES notation for (E)-1-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-(4-morpholin-4-ylpiperidin-1-yl)prop-2-en-1-one;4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-(4-pyrrolidin-1-ylbutyl)benzamide?
The canonical SMILES for (E)-1-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-(4-morpholin-4-ylpiperidin-1-yl)prop-2-en-1-one;4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-(4-pyrrolidin-1-ylbutyl)benzamide is CCc1nc2c(C)cc(C)nc2n1Cc1ccc(C(=O)/C=C/N2CCC(N3CCOCC3)CC2)cc1.CCc1nc2c(C)cc(C)nc2n1Cc1ccc(C(=O)NCCCCN2CCCC2)cc1.
What is the InChIKey of (E)-1-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-(4-morpholin-4-ylpiperidin-1-yl)prop-2-en-1-one;4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-(4-pyrrolidin-1-ylbutyl)benzamide?
The InChIKey is SZQVZZSAMHFIQA-JHGYPSGKSA-N. The full InChI is InChI=1S/C29H37N5O2.C26H35N5O/c1-4-27-31-28-21(2)19-22(3)30-29(28)34(27)20-23-5-7-24(8-6-23)26(35)11-14-32-12-9-25(10-13-32)33-15-17-36-18-16-33;1-4-23-29-24-19(2)17-20(3)28-25(24)31(23)18-21-9-11-22(12-10-21)26(32)27-13-5-6-14-30-15-7-8-16-30/h5-8,11,14,19,25H,4,9-10,12-13,15-18,20H2,1-3H3;9-12,17H,4-8,13-16,18H2,1-3H3,(H,27,32)/b14-11+;.
What are the key properties of (E)-1-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-(4-morpholin-4-ylpiperidin-1-yl)prop-2-en-1-one;4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-(4-pyrrolidin-1-ylbutyl)benzamide?
(E)-1-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-(4-morpholin-4-ylpiperidin-1-yl)prop-2-en-1-one;4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-(4-pyrrolidin-1-ylbutyl)benzamide has a molecular weight of 921.25 g/mol, XLogP of 8.42, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-(4-morpholin-4-ylpiperidin-1-yl)prop-2-en-1-one;4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-(4-pyrrolidin-1-ylbutyl)benzamide is sourced from PubChem (CID 87650770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).