1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-[1-(3-chloro-2-pyridinyl)piperidin-4-yl]ethanone

C19H26ClN3O — CID 172880802

IUPAC1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-[1-(3-chloro-2-pyridinyl)piperidin-4-yl]ethanone
SMILESO=C(CC1CCN(c2ncccc2Cl)CC1)N1CC2CCCC2C1
InChIInChI=1S/C19H26ClN3O/c20-17-5-2-8-21-19(17)22-9-6-14(7-10-22)11-18(24)23-12-15-3-1-4-16(15)13-23/h2,5,8,14-16H,1,3-4,6-7,9-13H2
InChIKeyLBVVEOHSERHLGE-UHFFFAOYSA-N
MW347.89 g/mol
LogP3.60
Rot. Bonds3

About 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-[1-(3-chloro-2-pyridinyl)piperidin-4-yl]ethanone

1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-[1-(3-chloro-2-pyridinyl)piperidin-4-yl]ethanone (PubChem CID 172880802) has the molecular formula C19H26ClN3O and a molecular weight of 347.89 g/mol. Its IUPAC name is 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-[1-(3-chloro-2-pyridinyl)piperidin-4-yl]ethanone.

Molecular Properties

Compound Name1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-[1-(3-chloro-2-pyridinyl)piperidin-4-yl]ethanone
PubChem CID172880802
Molecular FormulaC19H26ClN3O
Molecular Weight347.89 g/mol
Exact Mass347.18
IUPAC Name1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-[1-(3-chloro-2-pyridinyl)piperidin-4-yl]ethanone
SMILESO=C(CC1CCN(c2ncccc2Cl)CC1)N1CC2CCCC2C1
InChIInChI=1S/C19H26ClN3O/c20-17-5-2-8-21-19(17)22-9-6-14(7-10-22)11-18(24)23-12-15-3-1-4-16(15)13-23/h2,5,8,14-16H,1,3-4,6-7,9-13H2
InChIKeyLBVVEOHSERHLGE-UHFFFAOYSA-N
XLogP3.60
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.89
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-[1-(3-chloro-2-pyridinyl)piperidin-4-yl]ethanone?
The IUPAC name of 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-[1-(3-chloro-2-pyridinyl)piperidin-4-yl]ethanone (CID 172880802) is 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-[1-(3-chloro-2-pyridinyl)piperidin-4-yl]ethanone.
What is the SMILES notation for 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-[1-(3-chloro-2-pyridinyl)piperidin-4-yl]ethanone?
The canonical SMILES for 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-[1-(3-chloro-2-pyridinyl)piperidin-4-yl]ethanone is O=C(CC1CCN(c2ncccc2Cl)CC1)N1CC2CCCC2C1.
What is the InChIKey of 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-[1-(3-chloro-2-pyridinyl)piperidin-4-yl]ethanone?
The InChIKey is LBVVEOHSERHLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O/c20-17-5-2-8-21-19(17)22-9-6-14(7-10-22)11-18(24)23-12-15-3-1-4-16(15)13-23/h2,5,8,14-16H,1,3-4,6-7,9-13H2.
What are the key properties of 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-[1-(3-chloro-2-pyridinyl)piperidin-4-yl]ethanone?
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-[1-(3-chloro-2-pyridinyl)piperidin-4-yl]ethanone has a molecular weight of 347.89 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-[1-(3-chloro-2-pyridinyl)piperidin-4-yl]ethanone is sourced from PubChem (CID 172880802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).