9-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one

C22H35N7O — CID 134788177

IUPAC9-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCN1CC(=O)N(C2CCNC2)Cc2c1ncnc2N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C22H35N7O/c1-26-15-20(30)29(18-5-8-23-13-18)14-19-21(26)24-16-25-22(19)28-11-6-17(7-12-28)27-9-3-2-4-10-27/h16-18,23H,2-15H2,1H3
InChIKeyAFDSJZMKRFLRSX-UHFFFAOYSA-N
MW413.57 g/mol
LogP1.07
Rot. Bonds3

About 9-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one

9-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (PubChem CID 134788177) has the molecular formula C22H35N7O and a molecular weight of 413.57 g/mol. Its IUPAC name is 9-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.

Molecular Properties

Compound Name9-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
PubChem CID134788177
Molecular FormulaC22H35N7O
Molecular Weight413.57 g/mol
Exact Mass413.29
IUPAC Name9-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCN1CC(=O)N(C2CCNC2)Cc2c1ncnc2N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C22H35N7O/c1-26-15-20(30)29(18-5-8-23-13-18)14-19-21(26)24-16-25-22(19)28-11-6-17(7-12-28)27-9-3-2-4-10-27/h16-18,23H,2-15H2,1H3
InChIKeyAFDSJZMKRFLRSX-UHFFFAOYSA-N
XLogP1.07
TPSA67.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 9-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The IUPAC name of 9-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (CID 134788177) is 9-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.
What is the SMILES notation for 9-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The canonical SMILES for 9-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is CN1CC(=O)N(C2CCNC2)Cc2c1ncnc2N1CCC(N2CCCCC2)CC1.
What is the InChIKey of 9-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The InChIKey is AFDSJZMKRFLRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N7O/c1-26-15-20(30)29(18-5-8-23-13-18)14-19-21(26)24-16-25-22(19)28-11-6-17(7-12-28)27-9-3-2-4-10-27/h16-18,23H,2-15H2,1H3.
What are the key properties of 9-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
9-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one has a molecular weight of 413.57 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is sourced from PubChem (CID 134788177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).