4-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one

C19H28N6O — CID 134788851

IUPAC4-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCC1C=CC(C)N1c1ncnc2c1CN(C1CCNCC1)C(=O)CN2C
InChIInChI=1S/C19H28N6O/c1-13-4-5-14(2)25(13)19-16-10-24(15-6-8-20-9-7-15)17(26)11-23(3)18(16)21-12-22-19/h4-5,12-15,20H,6-11H2,1-3H3
InChIKeyVXUUAYDQMDIKCF-UHFFFAOYSA-N
MW356.47 g/mol
LogP1.16
Rot. Bonds2

About 4-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one

4-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (PubChem CID 134788851) has the molecular formula C19H28N6O and a molecular weight of 356.47 g/mol. Its IUPAC name is 4-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.

Molecular Properties

Compound Name4-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
PubChem CID134788851
Molecular FormulaC19H28N6O
Molecular Weight356.47 g/mol
Exact Mass356.23
IUPAC Name4-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCC1C=CC(C)N1c1ncnc2c1CN(C1CCNCC1)C(=O)CN2C
InChIInChI=1S/C19H28N6O/c1-13-4-5-14(2)25(13)19-16-10-24(15-6-8-20-9-7-15)17(26)11-23(3)18(16)21-12-22-19/h4-5,12-15,20H,6-11H2,1-3H3
InChIKeyVXUUAYDQMDIKCF-UHFFFAOYSA-N
XLogP1.16
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The IUPAC name of 4-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (CID 134788851) is 4-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.
What is the SMILES notation for 4-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The canonical SMILES for 4-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is CC1C=CC(C)N1c1ncnc2c1CN(C1CCNCC1)C(=O)CN2C.
What is the InChIKey of 4-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The InChIKey is VXUUAYDQMDIKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O/c1-13-4-5-14(2)25(13)19-16-10-24(15-6-8-20-9-7-15)17(26)11-23(3)18(16)21-12-22-19/h4-5,12-15,20H,6-11H2,1-3H3.
What are the key properties of 4-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
4-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one has a molecular weight of 356.47 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is sourced from PubChem (CID 134788851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).