(4aS,6S,7aS)-6-[2-(4-chloropyrazol-1-yl)ethyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one

C15H23ClN4O — CID 162632133

IUPAC(4aS,6S,7aS)-6-[2-(4-chloropyrazol-1-yl)ethyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one
SMILESCN1C[C@H]2C[C@@H](N(C)CCn3cc(Cl)cn3)C[C@H]2CC1=O
InChIInChI=1S/C15H23ClN4O/c1-18(3-4-20-10-13(16)8-17-20)14-5-11-7-15(21)19(2)9-12(11)6-14/h8,10-12,14H,3-7,9H2,1-2H3/t11-,12+,14-/m0/s1
InChIKeyMFWVHTWYAJWWAP-SCRDCRAPSA-N
MW310.83 g/mol
LogP1.73
Rot. Bonds4

About (4aS,6S,7aS)-6-[2-(4-chloropyrazol-1-yl)ethyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one

(4aS,6S,7aS)-6-[2-(4-chloropyrazol-1-yl)ethyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one (PubChem CID 162632133) has the molecular formula C15H23ClN4O and a molecular weight of 310.83 g/mol. Its IUPAC name is (4aS,6S,7aS)-6-[2-(4-chloropyrazol-1-yl)ethyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one.

Molecular Properties

Compound Name(4aS,6S,7aS)-6-[2-(4-chloropyrazol-1-yl)ethyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one
PubChem CID162632133
Molecular FormulaC15H23ClN4O
Molecular Weight310.83 g/mol
Exact Mass310.16
IUPAC Name(4aS,6S,7aS)-6-[2-(4-chloropyrazol-1-yl)ethyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one
SMILESCN1C[C@H]2C[C@@H](N(C)CCn3cc(Cl)cn3)C[C@H]2CC1=O
InChIInChI=1S/C15H23ClN4O/c1-18(3-4-20-10-13(16)8-17-20)14-5-11-7-15(21)19(2)9-12(11)6-14/h8,10-12,14H,3-7,9H2,1-2H3/t11-,12+,14-/m0/s1
InChIKeyMFWVHTWYAJWWAP-SCRDCRAPSA-N
XLogP1.73
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.83
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,6S,7aS)-6-[2-(4-chloropyrazol-1-yl)ethyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,6S,7aS)-6-[2-(4-chloropyrazol-1-yl)ethyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one?
The IUPAC name of (4aS,6S,7aS)-6-[2-(4-chloropyrazol-1-yl)ethyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one (CID 162632133) is (4aS,6S,7aS)-6-[2-(4-chloropyrazol-1-yl)ethyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one.
What is the SMILES notation for (4aS,6S,7aS)-6-[2-(4-chloropyrazol-1-yl)ethyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one?
The canonical SMILES for (4aS,6S,7aS)-6-[2-(4-chloropyrazol-1-yl)ethyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one is CN1C[C@H]2C[C@@H](N(C)CCn3cc(Cl)cn3)C[C@H]2CC1=O.
What is the InChIKey of (4aS,6S,7aS)-6-[2-(4-chloropyrazol-1-yl)ethyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one?
The InChIKey is MFWVHTWYAJWWAP-SCRDCRAPSA-N. The full InChI is InChI=1S/C15H23ClN4O/c1-18(3-4-20-10-13(16)8-17-20)14-5-11-7-15(21)19(2)9-12(11)6-14/h8,10-12,14H,3-7,9H2,1-2H3/t11-,12+,14-/m0/s1.
What are the key properties of (4aS,6S,7aS)-6-[2-(4-chloropyrazol-1-yl)ethyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one?
(4aS,6S,7aS)-6-[2-(4-chloropyrazol-1-yl)ethyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one has a molecular weight of 310.83 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6S,7aS)-6-[2-(4-chloropyrazol-1-yl)ethyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one is sourced from PubChem (CID 162632133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).