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

C18H28N6O — CID 134790835

IUPAC9-methyl-4-piperidin-1-yl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCN1CC(=O)N(C2CCNCC2)Cc2c1ncnc2N1CCCCC1
InChIInChI=1S/C18H28N6O/c1-22-12-16(25)24(14-5-7-19-8-6-14)11-15-17(22)20-13-21-18(15)23-9-3-2-4-10-23/h13-14,19H,2-12H2,1H3
InChIKeyQBKUOODCVGNSMC-UHFFFAOYSA-N
MW344.46 g/mol
LogP1.00
Rot. Bonds2

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

9-methyl-4-piperidin-1-yl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (PubChem CID 134790835) has the molecular formula C18H28N6O and a molecular weight of 344.46 g/mol. Its IUPAC name is 9-methyl-4-piperidin-1-yl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.

Molecular Properties

Compound Name9-methyl-4-piperidin-1-yl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
PubChem CID134790835
Molecular FormulaC18H28N6O
Molecular Weight344.46 g/mol
Exact Mass344.23
IUPAC Name9-methyl-4-piperidin-1-yl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCN1CC(=O)N(C2CCNCC2)Cc2c1ncnc2N1CCCCC1
InChIInChI=1S/C18H28N6O/c1-22-12-16(25)24(14-5-7-19-8-6-14)11-15-17(22)20-13-21-18(15)23-9-3-2-4-10-23/h13-14,19H,2-12H2,1H3
InChIKeyQBKUOODCVGNSMC-UHFFFAOYSA-N
XLogP1.00
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-4-piperidin-1-yl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The IUPAC name of 9-methyl-4-piperidin-1-yl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (CID 134790835) is 9-methyl-4-piperidin-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-piperidin-1-yl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The canonical SMILES for 9-methyl-4-piperidin-1-yl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is CN1CC(=O)N(C2CCNCC2)Cc2c1ncnc2N1CCCCC1.
What is the InChIKey of 9-methyl-4-piperidin-1-yl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The InChIKey is QBKUOODCVGNSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O/c1-22-12-16(25)24(14-5-7-19-8-6-14)11-15-17(22)20-13-21-18(15)23-9-3-2-4-10-23/h13-14,19H,2-12H2,1H3.
What are the key properties of 9-methyl-4-piperidin-1-yl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
9-methyl-4-piperidin-1-yl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one has a molecular weight of 344.46 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-4-piperidin-1-yl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is sourced from PubChem (CID 134790835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).