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

C18H29N7O — CID 134787231

IUPAC4-(4-aminopiperidin-1-yl)-9-methyl-6-piperidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCN1CC(=O)N(C2CCCNC2)Cc2c1ncnc2N1CCC(N)CC1
InChIInChI=1S/C18H29N7O/c1-23-11-16(26)25(14-3-2-6-20-9-14)10-15-17(23)21-12-22-18(15)24-7-4-13(19)5-8-24/h12-14,20H,2-11,19H2,1H3
InChIKeyQMKVEHVSVGKMBQ-UHFFFAOYSA-N
MW359.48 g/mol
LogP-0.07
Rot. Bonds2

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

4-(4-aminopiperidin-1-yl)-9-methyl-6-piperidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (PubChem CID 134787231) has the molecular formula C18H29N7O and a molecular weight of 359.48 g/mol. Its IUPAC name is 4-(4-aminopiperidin-1-yl)-9-methyl-6-piperidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.

Molecular Properties

Compound Name4-(4-aminopiperidin-1-yl)-9-methyl-6-piperidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
PubChem CID134787231
Molecular FormulaC18H29N7O
Molecular Weight359.48 g/mol
Exact Mass359.24
IUPAC Name4-(4-aminopiperidin-1-yl)-9-methyl-6-piperidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCN1CC(=O)N(C2CCCNC2)Cc2c1ncnc2N1CCC(N)CC1
InChIInChI=1S/C18H29N7O/c1-23-11-16(26)25(14-3-2-6-20-9-14)10-15-17(23)21-12-22-18(15)24-7-4-13(19)5-8-24/h12-14,20H,2-11,19H2,1H3
InChIKeyQMKVEHVSVGKMBQ-UHFFFAOYSA-N
XLogP-0.07
TPSA90.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-(3-hydroxypiperidin-1-yl)-9-methyl-6-piperidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134789169
4-(3-hydroxypiperidin-1-yl)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 155901463
4-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134789044
6-cyclopentyl-9-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134792276
4-(4-acetylpiperazin-1-yl)-6-cyclopentyl-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134795415
4-(2,6-dimethylpiperidin-1-yl)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 155900024
6-(azepan-4-yl)-9-methyl-4-(pentan-3-ylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134787244
6-(azepan-4-yl)-9-methyl-4-(2-morpholin-4-ylethylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134790343
6-(azepan-4-yl)-4-(3-ethoxypropylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134788418
9-methyl-4-(3-propan-2-yloxypropylamino)-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134788794
1-methyl-3-piperidin-3-ylimidazolidin-2-one;trihydrochloride
CID 175684354
6-cyclobutyl-4-[(4-fluorophenyl)methylamino]-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134788613

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminopiperidin-1-yl)-9-methyl-6-piperidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The IUPAC name of 4-(4-aminopiperidin-1-yl)-9-methyl-6-piperidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (CID 134787231) is 4-(4-aminopiperidin-1-yl)-9-methyl-6-piperidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.
What is the SMILES notation for 4-(4-aminopiperidin-1-yl)-9-methyl-6-piperidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The canonical SMILES for 4-(4-aminopiperidin-1-yl)-9-methyl-6-piperidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is CN1CC(=O)N(C2CCCNC2)Cc2c1ncnc2N1CCC(N)CC1.
What is the InChIKey of 4-(4-aminopiperidin-1-yl)-9-methyl-6-piperidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The InChIKey is QMKVEHVSVGKMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N7O/c1-23-11-16(26)25(14-3-2-6-20-9-14)10-15-17(23)21-12-22-18(15)24-7-4-13(19)5-8-24/h12-14,20H,2-11,19H2,1H3.
What are the key properties of 4-(4-aminopiperidin-1-yl)-9-methyl-6-piperidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
4-(4-aminopiperidin-1-yl)-9-methyl-6-piperidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one has a molecular weight of 359.48 g/mol, XLogP of -0.07, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminopiperidin-1-yl)-9-methyl-6-piperidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is sourced from PubChem (CID 134787231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).