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)

C120H165N25O8 — CID 159967419

About 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)

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) (PubChem CID 159967419) has the molecular formula C120H165N25O8 and a molecular weight of 2085.81 g/mol. Its IUPAC name is 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).

Molecular Properties

• Compound Name: 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)
• PubChem CID: 159967419
• Molecular Formula: C120H165N25O8
• Molecular Weight: 2085.81 g/mol
• Exact Mass: 2084.33
• IUPAC Name: 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)
• SMILES: COc1ccc([C@H](C)Nc2ncc3c(n2)N(C2CCCC2)CC(C)(C)C(=O)N3C)cc1.COc1cccc([C@H](C)Nc2ncc3c(n2)N(C2CCCC2)CC(C)(C)C(=O)N3C)c1.COc1ccccc1[C@H](C)Nc1ncc2c(n1)N(C1CCCC1)CC(C)(C)C(=O)N2C.Cc1ccc([C@H](C)Nc2ncc3c(n2)N(C2CCCC2)CC(C)(C)C(=O)N3C)cc1.Cc1ccc([C@H](C)Nc2ncc3c(n2)N(C2CCCC2)CC(C)(C)C(=O)N3C)cc1
• InChI: InChI=1S/3C24H33N5O2.2C24H33N5O/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;1-16(18-12-8-9-13-20(18)31-5)26-23-25-14-19-21(27-23)29(17-10-6-7-11-17)15-24(2,3)22(30)28(19)4;1-16(17-10-12-19(31-5)13-11-17)26-23-25-14-20-21(27-23)29(18-8-6-7-9-18)15-24(2,3)22(30)28(20)4;2*1-16-10-12-18(13-11-16)17(2)26-23-25-14-20-21(27-23)29(19-8-6-7-9-19)15-24(3,4)22(30)28(20)5/h8-9,12-14,16,18H,6-7,10-11,15H2,1-5H3,(H,25,26,27);8-9,12-14,16-17H,6-7,10-11,15H2,1-5H3,(H,25,26,27);10-14,16,18H,6-9,15H2,1-5H3,(H,25,26,27);2*10-14,17,19H,6-9,15H2,1-5H3,(H,25,26,27)/t3*16-;2*17-/m00000/s1
• InChIKey: OECNVJDIYVRZMV-RSIUPAHISA-N
• XLogP: 22.65
• TPSA: 334.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 23
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2085.81
LogP ≤ 5	22.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 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)?

The IUPAC name of 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) is 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).

What is the SMILES notation for 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)?

The canonical SMILES for 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) is COc1ccc([C@H](C)Nc2ncc3c(n2)N(C2CCCC2)CC(C)(C)C(=O)N3C)cc1.COc1cccc([C@H](C)Nc2ncc3c(n2)N(C2CCCC2)CC(C)(C)C(=O)N3C)c1.COc1ccccc1[C@H](C)Nc1ncc2c(n1)N(C1CCCC1)CC(C)(C)C(=O)N2C.Cc1ccc([C@H](C)Nc2ncc3c(n2)N(C2CCCC2)CC(C)(C)C(=O)N3C)cc1.Cc1ccc([C@H](C)Nc2ncc3c(n2)N(C2CCCC2)CC(C)(C)C(=O)N3C)cc1.

What is the InChIKey of 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)?

The InChIKey is OECNVJDIYVRZMV-RSIUPAHISA-N. The full InChI is InChI=1S/3C24H33N5O2.2C24H33N5O/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;1-16(18-12-8-9-13-20(18)31-5)26-23-25-14-19-21(27-23)29(17-10-6-7-11-17)15-24(2,3)22(30)28(19)4;1-16(17-10-12-19(31-5)13-11-17)26-23-25-14-20-21(27-23)29(18-8-6-7-9-18)15-24(2,3)22(30)28(20)4;2*1-16-10-12-18(13-11-16)17(2)26-23-25-14-20-21(27-23)29(19-8-6-7-9-19)15-24(3,4)22(30)28(20)5/h8-9,12-14,16,18H,6-7,10-11,15H2,1-5H3,(H,25,26,27);8-9,12-14,16-17H,6-7,10-11,15H2,1-5H3,(H,25,26,27);10-14,16,18H,6-9,15H2,1-5H3,(H,25,26,27);2*10-14,17,19H,6-9,15H2,1-5H3,(H,25,26,27)/t3*16-;2*17-/m00000/s1.

What are the key properties of 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)?

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) has a molecular weight of 2085.81 g/mol, XLogP of 22.65, 23 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 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) is sourced from PubChem (CID 159967419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).