4-[(9-benzyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

C29H35N7O3 — CID 42610360

IUPAC4-[(9-benzyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(Cc1ccccc1)CCC(=O)N2C
InChIInChI=1S/C29H35N7O3/c1-34-14-11-22(12-15-34)31-28(38)21-9-10-23(25(17-21)39-3)32-29-30-18-24-27(33-29)36(16-13-26(37)35(24)2)19-20-7-5-4-6-8-20/h4-10,17-18,22H,11-16,19H2,1-3H3,(H,31,38)(H,30,32,33)
InChIKeyZMQXLAPSJVDSRK-UHFFFAOYSA-N
MW529.65 g/mol
LogP3.43
Rot. Bonds7

About 4-[(9-benzyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

4-[(9-benzyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 42610360) has the molecular formula C29H35N7O3 and a molecular weight of 529.65 g/mol. Its IUPAC name is 4-[(9-benzyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[(9-benzyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID42610360
Molecular FormulaC29H35N7O3
Molecular Weight529.65 g/mol
Exact Mass529.28
IUPAC Name4-[(9-benzyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(Cc1ccccc1)CCC(=O)N2C
InChIInChI=1S/C29H35N7O3/c1-34-14-11-22(12-15-34)31-28(38)21-9-10-23(25(17-21)39-3)32-29-30-18-24-27(33-29)36(16-13-26(37)35(24)2)19-20-7-5-4-6-8-20/h4-10,17-18,22H,11-16,19H2,1-3H3,(H,31,38)(H,30,32,33)
InChIKeyZMQXLAPSJVDSRK-UHFFFAOYSA-N
XLogP3.43
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.65
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[(9-benzyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(9-benzyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[(9-benzyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 42610360) is 4-[(9-benzyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[(9-benzyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[(9-benzyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(Cc1ccccc1)CCC(=O)N2C.
What is the InChIKey of 4-[(9-benzyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is ZMQXLAPSJVDSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O3/c1-34-14-11-22(12-15-34)31-28(38)21-9-10-23(25(17-21)39-3)32-29-30-18-24-27(33-29)36(16-13-26(37)35(24)2)19-20-7-5-4-6-8-20/h4-10,17-18,22H,11-16,19H2,1-3H3,(H,31,38)(H,30,32,33).
What are the key properties of 4-[(9-benzyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
4-[(9-benzyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 529.65 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(9-benzyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 42610360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).