1,4-diazepan-1-yl-[(3S)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-3-yl]methanone

C24H31N5O — CID 95219225

IUPAC1,4-diazepan-1-yl-[(3S)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-3-yl]methanone
SMILESO=C([C@H]1CCCN(c2nc(-c3ccccc3)nc3c2CCC3)C1)N1CCCNCC1
InChIInChI=1S/C24H31N5O/c30-24(28-15-6-12-25-13-16-28)19-9-5-14-29(17-19)23-20-10-4-11-21(20)26-22(27-23)18-7-2-1-3-8-18/h1-3,7-8,19,25H,4-6,9-17H2/t19-/m0/s1
InChIKeyRKLFQUDONUKZBI-IBGZPJMESA-N
MW405.55 g/mol
LogP2.67
Rot. Bonds3

About 1,4-diazepan-1-yl-[(3S)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-3-yl]methanone

1,4-diazepan-1-yl-[(3S)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-3-yl]methanone (PubChem CID 95219225) has the molecular formula C24H31N5O and a molecular weight of 405.55 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[(3S)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-3-yl]methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl-[(3S)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-3-yl]methanone
PubChem CID95219225
Molecular FormulaC24H31N5O
Molecular Weight405.55 g/mol
Exact Mass405.25
IUPAC Name1,4-diazepan-1-yl-[(3S)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-3-yl]methanone
SMILESO=C([C@H]1CCCN(c2nc(-c3ccccc3)nc3c2CCC3)C1)N1CCCNCC1
InChIInChI=1S/C24H31N5O/c30-24(28-15-6-12-25-13-16-28)19-9-5-14-29(17-19)23-20-10-4-11-21(20)26-22(27-23)18-7-2-1-3-8-18/h1-3,7-8,19,25H,4-6,9-17H2/t19-/m0/s1
InChIKeyRKLFQUDONUKZBI-IBGZPJMESA-N
XLogP2.67
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 45229762
(3-hydroxyazetidin-1-yl)-[(3R)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-3-yl]methanone
CID 95199077
6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-[1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-3-yl]methanone
CID 45184262
(3R)-N-methyl-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-N-propan-2-ylpiperidine-3-carboxamide
CID 42382090
(4-hydroxypiperidin-1-yl)-[1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]methanone
CID 24819166
N-(2-amino-2-oxoethyl)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 45227920
(3R)-N-(4-hydroxycyclohexyl)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 25365414
(3S)-N-(2-amino-2-oxoethyl)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 26317092
[3-(hydroxymethyl)pyrrolidin-1-yl]-[1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]methanone
CID 56719233
(3R)-N-(2-acetamidoethyl)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 25309373
N-(1-amino-2-methyl-1-oxopropan-2-yl)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 56702583
N-(3-amino-3-oxopropyl)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 45223229

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-[(3S)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-3-yl]methanone?
The IUPAC name of 1,4-diazepan-1-yl-[(3S)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-3-yl]methanone (CID 95219225) is 1,4-diazepan-1-yl-[(3S)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-3-yl]methanone.
What is the SMILES notation for 1,4-diazepan-1-yl-[(3S)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-3-yl]methanone?
The canonical SMILES for 1,4-diazepan-1-yl-[(3S)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-3-yl]methanone is O=C([C@H]1CCCN(c2nc(-c3ccccc3)nc3c2CCC3)C1)N1CCCNCC1.
What is the InChIKey of 1,4-diazepan-1-yl-[(3S)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-3-yl]methanone?
The InChIKey is RKLFQUDONUKZBI-IBGZPJMESA-N. The full InChI is InChI=1S/C24H31N5O/c30-24(28-15-6-12-25-13-16-28)19-9-5-14-29(17-19)23-20-10-4-11-21(20)26-22(27-23)18-7-2-1-3-8-18/h1-3,7-8,19,25H,4-6,9-17H2/t19-/m0/s1.
What are the key properties of 1,4-diazepan-1-yl-[(3S)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-3-yl]methanone?
1,4-diazepan-1-yl-[(3S)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-3-yl]methanone has a molecular weight of 405.55 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-[(3S)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-3-yl]methanone is sourced from PubChem (CID 95219225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).