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

C19H27BrN4O2 — CID 172881124

IUPAC1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-[1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-4-yl]ethanone
SMILESCOc1nc(N2CCC(CC(=O)N3CC4CCCC4C3)CC2)ncc1Br
InChIInChI=1S/C19H27BrN4O2/c1-26-18-16(20)10-21-19(22-18)23-7-5-13(6-8-23)9-17(25)24-11-14-3-2-4-15(14)12-24/h10,13-15H,2-9,11-12H2,1H3
InChIKeyBKVPJQNDQRVDIL-UHFFFAOYSA-N
MW423.36 g/mol
LogP3.11
Rot. Bonds4

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

1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-[1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-4-yl]ethanone (PubChem CID 172881124) has the molecular formula C19H27BrN4O2 and a molecular weight of 423.36 g/mol. Its IUPAC name is 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-[1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-4-yl]ethanone.

Molecular Properties

Compound Name1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-[1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-4-yl]ethanone
PubChem CID172881124
Molecular FormulaC19H27BrN4O2
Molecular Weight423.36 g/mol
Exact Mass422.13
IUPAC Name1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-[1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-4-yl]ethanone
SMILESCOc1nc(N2CCC(CC(=O)N3CC4CCCC4C3)CC2)ncc1Br
InChIInChI=1S/C19H27BrN4O2/c1-26-18-16(20)10-21-19(22-18)23-7-5-13(6-8-23)9-17(25)24-11-14-3-2-4-15(14)12-24/h10,13-15H,2-9,11-12H2,1H3
InChIKeyBKVPJQNDQRVDIL-UHFFFAOYSA-N
XLogP3.11
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.36
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-[1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-4-yl]ethanone with MolForge

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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-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-4-yl]ethanone?
The IUPAC name of 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-[1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-4-yl]ethanone (CID 172881124) is 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-[1-(5-bromo-4-methoxypyrimidin-2-yl)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-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-4-yl]ethanone?
The canonical SMILES for 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-[1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-4-yl]ethanone is COc1nc(N2CCC(CC(=O)N3CC4CCCC4C3)CC2)ncc1Br.
What is the InChIKey of 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-[1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-4-yl]ethanone?
The InChIKey is BKVPJQNDQRVDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrN4O2/c1-26-18-16(20)10-21-19(22-18)23-7-5-13(6-8-23)9-17(25)24-11-14-3-2-4-15(14)12-24/h10,13-15H,2-9,11-12H2,1H3.
What are the key properties of 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-[1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-4-yl]ethanone?
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-[1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-4-yl]ethanone has a molecular weight of 423.36 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 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-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-4-yl]ethanone is sourced from PubChem (CID 172881124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).