3-cyclopropyl-N-(3-methyl-4-propan-2-ylphenyl)-5-[6-oxo-5-[(1-prop-2-enoylazetidin-3-yl)amino]-1H-pyridin-3-yl]benzamide

C31H34N4O3 — CID 118251233

IUPAC3-cyclopropyl-N-(3-methyl-4-propan-2-ylphenyl)-5-[6-oxo-5-[(1-prop-2-enoylazetidin-3-yl)amino]-1H-pyridin-3-yl]benzamide
SMILESC=CC(=O)N1CC(Nc2cc(-c3cc(C(=O)Nc4ccc(C(C)C)c(C)c4)cc(C4CC4)c3)c[nH]c2=O)C1
InChIInChI=1S/C31H34N4O3/c1-5-29(36)35-16-26(17-35)33-28-14-24(15-32-31(28)38)22-11-21(20-6-7-20)12-23(13-22)30(37)34-25-8-9-27(18(2)3)19(4)10-25/h5,8-15,18,20,26,33H,1,6-7,16-17H2,2-4H3,(H,32,38)(H,34,37)
InChIKeyKPGJEKOEEJTQDO-UHFFFAOYSA-N
MW510.64 g/mol
LogP5.41
Rot. Bonds8

About 3-cyclopropyl-N-(3-methyl-4-propan-2-ylphenyl)-5-[6-oxo-5-[(1-prop-2-enoylazetidin-3-yl)amino]-1H-pyridin-3-yl]benzamide

3-cyclopropyl-N-(3-methyl-4-propan-2-ylphenyl)-5-[6-oxo-5-[(1-prop-2-enoylazetidin-3-yl)amino]-1H-pyridin-3-yl]benzamide (PubChem CID 118251233) has the molecular formula C31H34N4O3 and a molecular weight of 510.64 g/mol. Its IUPAC name is 3-cyclopropyl-N-(3-methyl-4-propan-2-ylphenyl)-5-[6-oxo-5-[(1-prop-2-enoylazetidin-3-yl)amino]-1H-pyridin-3-yl]benzamide.

Molecular Properties

Compound Name3-cyclopropyl-N-(3-methyl-4-propan-2-ylphenyl)-5-[6-oxo-5-[(1-prop-2-enoylazetidin-3-yl)amino]-1H-pyridin-3-yl]benzamide
PubChem CID118251233
Molecular FormulaC31H34N4O3
Molecular Weight510.64 g/mol
Exact Mass510.26
IUPAC Name3-cyclopropyl-N-(3-methyl-4-propan-2-ylphenyl)-5-[6-oxo-5-[(1-prop-2-enoylazetidin-3-yl)amino]-1H-pyridin-3-yl]benzamide
SMILESC=CC(=O)N1CC(Nc2cc(-c3cc(C(=O)Nc4ccc(C(C)C)c(C)c4)cc(C4CC4)c3)c[nH]c2=O)C1
InChIInChI=1S/C31H34N4O3/c1-5-29(36)35-16-26(17-35)33-28-14-24(15-32-31(28)38)22-11-21(20-6-7-20)12-23(13-22)30(37)34-25-8-9-27(18(2)3)19(4)10-25/h5,8-15,18,20,26,33H,1,6-7,16-17H2,2-4H3,(H,32,38)(H,34,37)
InChIKeyKPGJEKOEEJTQDO-UHFFFAOYSA-N
XLogP5.41
TPSA94.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.64
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(dimethylamino)-N-{8-oxo-9-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-13-yl}acetamide
CID 11290531
2-(dimethylamino)-N-{8-oxo-9-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-14-yl}acetamide
CID 11439016
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2-(4-methylpiperazin-1-yl)-N-{8-oxo-9-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-13-yl}acetamide
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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-N-(3-methyl-4-propan-2-ylphenyl)-5-[6-oxo-5-[(1-prop-2-enoylazetidin-3-yl)amino]-1H-pyridin-3-yl]benzamide?
The IUPAC name of 3-cyclopropyl-N-(3-methyl-4-propan-2-ylphenyl)-5-[6-oxo-5-[(1-prop-2-enoylazetidin-3-yl)amino]-1H-pyridin-3-yl]benzamide (CID 118251233) is 3-cyclopropyl-N-(3-methyl-4-propan-2-ylphenyl)-5-[6-oxo-5-[(1-prop-2-enoylazetidin-3-yl)amino]-1H-pyridin-3-yl]benzamide.
What is the SMILES notation for 3-cyclopropyl-N-(3-methyl-4-propan-2-ylphenyl)-5-[6-oxo-5-[(1-prop-2-enoylazetidin-3-yl)amino]-1H-pyridin-3-yl]benzamide?
The canonical SMILES for 3-cyclopropyl-N-(3-methyl-4-propan-2-ylphenyl)-5-[6-oxo-5-[(1-prop-2-enoylazetidin-3-yl)amino]-1H-pyridin-3-yl]benzamide is C=CC(=O)N1CC(Nc2cc(-c3cc(C(=O)Nc4ccc(C(C)C)c(C)c4)cc(C4CC4)c3)c[nH]c2=O)C1.
What is the InChIKey of 3-cyclopropyl-N-(3-methyl-4-propan-2-ylphenyl)-5-[6-oxo-5-[(1-prop-2-enoylazetidin-3-yl)amino]-1H-pyridin-3-yl]benzamide?
The InChIKey is KPGJEKOEEJTQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O3/c1-5-29(36)35-16-26(17-35)33-28-14-24(15-32-31(28)38)22-11-21(20-6-7-20)12-23(13-22)30(37)34-25-8-9-27(18(2)3)19(4)10-25/h5,8-15,18,20,26,33H,1,6-7,16-17H2,2-4H3,(H,32,38)(H,34,37).
What are the key properties of 3-cyclopropyl-N-(3-methyl-4-propan-2-ylphenyl)-5-[6-oxo-5-[(1-prop-2-enoylazetidin-3-yl)amino]-1H-pyridin-3-yl]benzamide?
3-cyclopropyl-N-(3-methyl-4-propan-2-ylphenyl)-5-[6-oxo-5-[(1-prop-2-enoylazetidin-3-yl)amino]-1H-pyridin-3-yl]benzamide has a molecular weight of 510.64 g/mol, XLogP of 5.41, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-N-(3-methyl-4-propan-2-ylphenyl)-5-[6-oxo-5-[(1-prop-2-enoylazetidin-3-yl)amino]-1H-pyridin-3-yl]benzamide is sourced from PubChem (CID 118251233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).