2-[[4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoyl]amino]ethyl (3R)-3-methylpyrrolidine-1-carboxylate

C31H43N7O5 — CID 70933084

IUPAC2-[[4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoyl]amino]ethyl (3R)-3-methylpyrrolidine-1-carboxylate
SMILESCOc1cc(C(=O)NCCOC(=O)N2CC[C@@H](C)C2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(C)(C)C(=O)N2C
InChIInChI=1S/C31H43N7O5/c1-20-12-14-37(18-20)30(41)43-15-13-32-27(39)21-10-11-23(25(16-21)42-5)34-29-33-17-24-26(35-29)38(22-8-6-7-9-22)19-31(2,3)28(40)36(24)4/h10-11,16-17,20,22H,6-9,12-15,18-19H2,1-5H3,(H,32,39)(H,33,34,35)/t20-/m1/s1
InChIKeyVAZOWXDZGAYFLY-HXUWFJFHSA-N
MW593.73 g/mol
LogP4.19
Rot. Bonds8

About 2-[[4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoyl]amino]ethyl (3R)-3-methylpyrrolidine-1-carboxylate

2-[[4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoyl]amino]ethyl (3R)-3-methylpyrrolidine-1-carboxylate (PubChem CID 70933084) has the molecular formula C31H43N7O5 and a molecular weight of 593.73 g/mol. Its IUPAC name is 2-[[4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoyl]amino]ethyl (3R)-3-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name2-[[4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoyl]amino]ethyl (3R)-3-methylpyrrolidine-1-carboxylate
PubChem CID70933084
Molecular FormulaC31H43N7O5
Molecular Weight593.73 g/mol
Exact Mass593.33
IUPAC Name2-[[4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoyl]amino]ethyl (3R)-3-methylpyrrolidine-1-carboxylate
SMILESCOc1cc(C(=O)NCCOC(=O)N2CC[C@@H](C)C2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(C)(C)C(=O)N2C
InChIInChI=1S/C31H43N7O5/c1-20-12-14-37(18-20)30(41)43-15-13-32-27(39)21-10-11-23(25(16-21)42-5)34-29-33-17-24-26(35-29)38(22-8-6-7-9-22)19-31(2,3)28(40)36(24)4/h10-11,16-17,20,22H,6-9,12-15,18-19H2,1-5H3,(H,32,39)(H,33,34,35)/t20-/m1/s1
InChIKeyVAZOWXDZGAYFLY-HXUWFJFHSA-N
XLogP4.19
TPSA129.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.73
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoyl]amino]ethyl (3R)-3-methylpyrrolidine-1-carboxylate with MolForge

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Related Compounds

4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(2-hydroxypropyl)-3-methoxybenzamide
CID 67392142
4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(3-hydroxy-2-nitrosopropyl)-3-methoxybenzamide
CID 163604096
4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(2,2-difluoropropyl)-3-methoxybenzamide
CID 118873107
4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(2-methoxy-2-methylpropyl)benzamide
CID 118873106
4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(3-hydroxycyclopentyl)-3-methoxybenzamide
CID 76653312
4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methyl-4H-pyridin-4-yl)benzamide
CID 25124328
4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(2-morpholin-4-ylethyl)benzamide
CID 58015153
4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide;cyclopropylbenzene
CID 143527323
3-[[[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoyl]amino]methyl]azetidine-1-carboxylic acid
CID 67354884
3-methoxy-N-methyl-4-[[5,7,7-trimethyl-9-(oxan-4-yl)-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]benzamide
CID 25126350
4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[2-fluoroethyl(methyl)amino]pentan-3-yl]-3-methoxybenzamide
CID 88902505
9-cyclopentyl-2-(2-methoxyanilino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
CID 25123686

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoyl]amino]ethyl (3R)-3-methylpyrrolidine-1-carboxylate?
The IUPAC name of 2-[[4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoyl]amino]ethyl (3R)-3-methylpyrrolidine-1-carboxylate (CID 70933084) is 2-[[4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoyl]amino]ethyl (3R)-3-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for 2-[[4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoyl]amino]ethyl (3R)-3-methylpyrrolidine-1-carboxylate?
The canonical SMILES for 2-[[4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoyl]amino]ethyl (3R)-3-methylpyrrolidine-1-carboxylate is COc1cc(C(=O)NCCOC(=O)N2CC[C@@H](C)C2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(C)(C)C(=O)N2C.
What is the InChIKey of 2-[[4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoyl]amino]ethyl (3R)-3-methylpyrrolidine-1-carboxylate?
The InChIKey is VAZOWXDZGAYFLY-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H43N7O5/c1-20-12-14-37(18-20)30(41)43-15-13-32-27(39)21-10-11-23(25(16-21)42-5)34-29-33-17-24-26(35-29)38(22-8-6-7-9-22)19-31(2,3)28(40)36(24)4/h10-11,16-17,20,22H,6-9,12-15,18-19H2,1-5H3,(H,32,39)(H,33,34,35)/t20-/m1/s1.
What are the key properties of 2-[[4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoyl]amino]ethyl (3R)-3-methylpyrrolidine-1-carboxylate?
2-[[4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoyl]amino]ethyl (3R)-3-methylpyrrolidine-1-carboxylate has a molecular weight of 593.73 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoyl]amino]ethyl (3R)-3-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 70933084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).