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

C17H26N6O2 — CID 155901463

IUPAC4-(3-hydroxypiperidin-1-yl)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCN1CC(=O)N(C2CCNC2)Cc2c1ncnc2N1CCCC(O)C1
InChIInChI=1S/C17H26N6O2/c1-21-10-15(25)23(12-4-5-18-7-12)9-14-16(21)19-11-20-17(14)22-6-2-3-13(24)8-22/h11-13,18,24H,2-10H2,1H3
InChIKeyJWYPARLJWQSOQE-UHFFFAOYSA-N
MW346.44 g/mol
LogP-0.42
Rot. Bonds2

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

4-(3-hydroxypiperidin-1-yl)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (PubChem CID 155901463) has the molecular formula C17H26N6O2 and a molecular weight of 346.44 g/mol. Its IUPAC name is 4-(3-hydroxypiperidin-1-yl)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.

Molecular Properties

Compound Name4-(3-hydroxypiperidin-1-yl)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
PubChem CID155901463
Molecular FormulaC17H26N6O2
Molecular Weight346.44 g/mol
Exact Mass346.21
IUPAC Name4-(3-hydroxypiperidin-1-yl)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCN1CC(=O)N(C2CCNC2)Cc2c1ncnc2N1CCCC(O)C1
InChIInChI=1S/C17H26N6O2/c1-21-10-15(25)23(12-4-5-18-7-12)9-14-16(21)19-11-20-17(14)22-6-2-3-13(24)8-22/h11-13,18,24H,2-10H2,1H3
InChIKeyJWYPARLJWQSOQE-UHFFFAOYSA-N
XLogP-0.42
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 5-0.42
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-(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
4-(4-aminopiperidin-1-yl)-9-methyl-6-piperidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134787231
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
9-methyl-4-(3-propan-2-yloxypropylamino)-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134788794
4-(4-acetylpiperazin-1-yl)-6-cyclopentyl-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134795415
6-cyclopentyl-9-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134792276
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-(4-chlorophenyl)-4-(4-hydroxypiperidin-1-yl)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134794176
6-(azepan-4-yl)-4-(3-ethoxypropylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134788418
3-(3-hydroxypiperidin-1-yl)-1-methylpyrazin-2-one
CID 62940622

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxypiperidin-1-yl)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The IUPAC name of 4-(3-hydroxypiperidin-1-yl)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (CID 155901463) is 4-(3-hydroxypiperidin-1-yl)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.
What is the SMILES notation for 4-(3-hydroxypiperidin-1-yl)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The canonical SMILES for 4-(3-hydroxypiperidin-1-yl)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is CN1CC(=O)N(C2CCNC2)Cc2c1ncnc2N1CCCC(O)C1.
What is the InChIKey of 4-(3-hydroxypiperidin-1-yl)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The InChIKey is JWYPARLJWQSOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O2/c1-21-10-15(25)23(12-4-5-18-7-12)9-14-16(21)19-11-20-17(14)22-6-2-3-13(24)8-22/h11-13,18,24H,2-10H2,1H3.
What are the key properties of 4-(3-hydroxypiperidin-1-yl)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
4-(3-hydroxypiperidin-1-yl)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one has a molecular weight of 346.44 g/mol, XLogP of -0.42, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxypiperidin-1-yl)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is sourced from PubChem (CID 155901463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).