9-cyclopentyl-2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one

C24H33N5O2 — CID 44610887

IUPAC9-cyclopentyl-2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
SMILESCOc1cccc([C@H](C)Nc2ncc3c(n2)N(C2CCCC2)CC(C)(C)C(=O)N3C)c1
InChIInChI=1S/C24H33N5O2/c1-16(17-9-8-12-19(13-17)31-5)26-23-25-14-20-21(27-23)29(18-10-6-7-11-18)15-24(2,3)22(30)28(20)4/h8-9,12-14,16,18H,6-7,10-11,15H2,1-5H3,(H,25,26,27)/t16-/m0/s1
InChIKeyFGZCFTSWCQEXIU-INIZCTEOSA-N
MW423.56 g/mol
LogP4.41
Rot. Bonds5

About 9-cyclopentyl-2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one

9-cyclopentyl-2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one (PubChem CID 44610887) has the molecular formula C24H33N5O2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 9-cyclopentyl-2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one.

Molecular Properties

Compound Name9-cyclopentyl-2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
PubChem CID44610887
Molecular FormulaC24H33N5O2
Molecular Weight423.56 g/mol
Exact Mass423.26
IUPAC Name9-cyclopentyl-2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
SMILESCOc1cccc([C@H](C)Nc2ncc3c(n2)N(C2CCCC2)CC(C)(C)C(=O)N3C)c1
InChIInChI=1S/C24H33N5O2/c1-16(17-9-8-12-19(13-17)31-5)26-23-25-14-20-21(27-23)29(18-10-6-7-11-18)15-24(2,3)22(30)28(20)4/h8-9,12-14,16,18H,6-7,10-11,15H2,1-5H3,(H,25,26,27)/t16-/m0/s1
InChIKeyFGZCFTSWCQEXIU-INIZCTEOSA-N
XLogP4.41
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

9-cyclopentyl-2-[1-(4-methoxyphenyl)ethylamino]-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
CID 44612280
9-cyclopentyl-2-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;9-cyclopentyl-2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;9-cyclopentyl-2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;bis(9-cyclopentyl-5,7,7-trimethyl-2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one)
CID 159967419
9-cyclopentyl-5,7,7-trimethyl-2-[[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]amino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one
CID 44611002
9-cyclopentyl-2-(2-methoxyanilino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
CID 25123686
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
9-cyclopentyl-5,7,7-trimethyl-2-(2-pyridin-3-ylethylamino)-8H-pyrimido[4,5-b][1,4]diazepin-6-one
CID 67364010
9-cyclopentyl-5,7,7-trimethyl-2-[(2-methylindazol-7-yl)amino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one
CID 25128297
9-cyclopentyl-7,7-difluoro-2-[(4-methoxyphenyl)methylamino]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
CID 167462806
2-(2-cyclohexylethylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
CID 67176003
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
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-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

Frequently Asked Questions

What is the IUPAC name of 9-cyclopentyl-2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one?
The IUPAC name of 9-cyclopentyl-2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one (CID 44610887) is 9-cyclopentyl-2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one.
What is the SMILES notation for 9-cyclopentyl-2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one?
The canonical SMILES for 9-cyclopentyl-2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one is COc1cccc([C@H](C)Nc2ncc3c(n2)N(C2CCCC2)CC(C)(C)C(=O)N3C)c1.
What is the InChIKey of 9-cyclopentyl-2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one?
The InChIKey is FGZCFTSWCQEXIU-INIZCTEOSA-N. The full InChI is InChI=1S/C24H33N5O2/c1-16(17-9-8-12-19(13-17)31-5)26-23-25-14-20-21(27-23)29(18-10-6-7-11-18)15-24(2,3)22(30)28(20)4/h8-9,12-14,16,18H,6-7,10-11,15H2,1-5H3,(H,25,26,27)/t16-/m0/s1.
What are the key properties of 9-cyclopentyl-2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one?
9-cyclopentyl-2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one has a molecular weight of 423.56 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopentyl-2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one is sourced from PubChem (CID 44610887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).