9-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-5-methyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one

C25H34N6O3 — CID 25271586

IUPAC9-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-5-methyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one
SMILESCOc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CCC(=O)N2C
InChIInChI=1S/C25H34N6O3/c1-29-21-16-26-25(28-24(21)31(14-11-23(29)33)17-5-3-4-6-17)27-20-8-7-18(15-22(20)34-2)30-12-9-19(32)10-13-30/h7-8,15-17,19,32H,3-6,9-14H2,1-2H3,(H,26,27,28)
InChIKeyKBILTEUAXWLXKP-UHFFFAOYSA-N
MW466.59 g/mol
LogP3.31
Rot. Bonds5

About 9-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-5-methyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one

9-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-5-methyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one (PubChem CID 25271586) has the molecular formula C25H34N6O3 and a molecular weight of 466.59 g/mol. Its IUPAC name is 9-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-5-methyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one.

Molecular Properties

Compound Name9-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-5-methyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one
PubChem CID25271586
Molecular FormulaC25H34N6O3
Molecular Weight466.59 g/mol
Exact Mass466.27
IUPAC Name9-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-5-methyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one
SMILESCOc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CCC(=O)N2C
InChIInChI=1S/C25H34N6O3/c1-29-21-16-26-25(28-24(21)31(14-11-23(29)33)17-5-3-4-6-17)27-20-8-7-18(15-22(20)34-2)30-12-9-19(32)10-13-30/h7-8,15-17,19,32H,3-6,9-14H2,1-2H3,(H,26,27,28)
InChIKeyKBILTEUAXWLXKP-UHFFFAOYSA-N
XLogP3.31
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-5-methyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one?
The IUPAC name of 9-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-5-methyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one (CID 25271586) is 9-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-5-methyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one.
What is the SMILES notation for 9-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-5-methyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one?
The canonical SMILES for 9-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-5-methyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one is COc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CCC(=O)N2C.
What is the InChIKey of 9-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-5-methyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one?
The InChIKey is KBILTEUAXWLXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O3/c1-29-21-16-26-25(28-24(21)31(14-11-23(29)33)17-5-3-4-6-17)27-20-8-7-18(15-22(20)34-2)30-12-9-19(32)10-13-30/h7-8,15-17,19,32H,3-6,9-14H2,1-2H3,(H,26,27,28).
What are the key properties of 9-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-5-methyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one?
9-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-5-methyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one has a molecular weight of 466.59 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-5-methyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one is sourced from PubChem (CID 25271586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).