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

C19H30N6O — CID 134787932

IUPAC9-methyl-4-(3-methylpiperidin-1-yl)-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCC1CCCN(c2ncnc3c2CN(C2CCNCC2)C(=O)CN3C)C1
InChIInChI=1S/C19H30N6O/c1-14-4-3-9-24(10-14)19-16-11-25(15-5-7-20-8-6-15)17(26)12-23(2)18(16)21-13-22-19/h13-15,20H,3-12H2,1-2H3
InChIKeyFYJJNBLOMDUDFK-UHFFFAOYSA-N
MW358.49 g/mol
LogP1.24
Rot. Bonds2

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

9-methyl-4-(3-methylpiperidin-1-yl)-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (PubChem CID 134787932) has the molecular formula C19H30N6O and a molecular weight of 358.49 g/mol. Its IUPAC name is 9-methyl-4-(3-methylpiperidin-1-yl)-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.

Molecular Properties

Compound Name9-methyl-4-(3-methylpiperidin-1-yl)-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
PubChem CID134787932
Molecular FormulaC19H30N6O
Molecular Weight358.49 g/mol
Exact Mass358.25
IUPAC Name9-methyl-4-(3-methylpiperidin-1-yl)-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCC1CCCN(c2ncnc3c2CN(C2CCNCC2)C(=O)CN3C)C1
InChIInChI=1S/C19H30N6O/c1-14-4-3-9-24(10-14)19-16-11-25(15-5-7-20-8-6-15)17(26)12-23(2)18(16)21-13-22-19/h13-15,20H,3-12H2,1-2H3
InChIKeyFYJJNBLOMDUDFK-UHFFFAOYSA-N
XLogP1.24
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-4-(3-methylpiperidin-1-yl)-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The IUPAC name of 9-methyl-4-(3-methylpiperidin-1-yl)-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (CID 134787932) is 9-methyl-4-(3-methylpiperidin-1-yl)-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.
What is the SMILES notation for 9-methyl-4-(3-methylpiperidin-1-yl)-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The canonical SMILES for 9-methyl-4-(3-methylpiperidin-1-yl)-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is CC1CCCN(c2ncnc3c2CN(C2CCNCC2)C(=O)CN3C)C1.
What is the InChIKey of 9-methyl-4-(3-methylpiperidin-1-yl)-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The InChIKey is FYJJNBLOMDUDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O/c1-14-4-3-9-24(10-14)19-16-11-25(15-5-7-20-8-6-15)17(26)12-23(2)18(16)21-13-22-19/h13-15,20H,3-12H2,1-2H3.
What are the key properties of 9-methyl-4-(3-methylpiperidin-1-yl)-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
9-methyl-4-(3-methylpiperidin-1-yl)-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one has a molecular weight of 358.49 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-4-(3-methylpiperidin-1-yl)-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is sourced from PubChem (CID 134787932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).