N-[2-(4-cyclopentylpiperazin-1-yl)-4-pyridinyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide

C24H35N5O — CID 11575104

IUPACN-[2-(4-cyclopentylpiperazin-1-yl)-4-pyridinyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide
SMILESO=C(Nc1ccnc(N2CCN(C3CCCC3)CC2)c1)N1CCC2CCCC=C2C1
InChIInChI=1S/C24H35N5O/c30-24(29-12-10-19-5-1-2-6-20(19)18-29)26-21-9-11-25-23(17-21)28-15-13-27(14-16-28)22-7-3-4-8-22/h6,9,11,17,19,22H,1-5,7-8,10,12-16,18H2,(H,25,26,30)
InChIKeyVOVZUGGJNKMMNU-UHFFFAOYSA-N
MW409.58 g/mol
LogP4.11
Rot. Bonds3

About N-[2-(4-cyclopentylpiperazin-1-yl)-4-pyridinyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide

N-[2-(4-cyclopentylpiperazin-1-yl)-4-pyridinyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide (PubChem CID 11575104) has the molecular formula C24H35N5O and a molecular weight of 409.58 g/mol. Its IUPAC name is N-[2-(4-cyclopentylpiperazin-1-yl)-4-pyridinyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-cyclopentylpiperazin-1-yl)-4-pyridinyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide
PubChem CID11575104
Molecular FormulaC24H35N5O
Molecular Weight409.58 g/mol
Exact Mass409.28
IUPAC NameN-[2-(4-cyclopentylpiperazin-1-yl)-4-pyridinyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide
SMILESO=C(Nc1ccnc(N2CCN(C3CCCC3)CC2)c1)N1CCC2CCCC=C2C1
InChIInChI=1S/C24H35N5O/c30-24(29-12-10-19-5-1-2-6-20(19)18-29)26-21-9-11-25-23(17-21)28-15-13-27(14-16-28)22-7-3-4-8-22/h6,9,11,17,19,22H,1-5,7-8,10,12-16,18H2,(H,25,26,30)
InChIKeyVOVZUGGJNKMMNU-UHFFFAOYSA-N
XLogP4.11
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.58
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-cyclopentylpiperazin-1-yl)-4-pyridinyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[2-(4-cyclopentylpiperazin-1-yl)-4-pyridinyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide (CID 11575104) is N-[2-(4-cyclopentylpiperazin-1-yl)-4-pyridinyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[2-(4-cyclopentylpiperazin-1-yl)-4-pyridinyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[2-(4-cyclopentylpiperazin-1-yl)-4-pyridinyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide is O=C(Nc1ccnc(N2CCN(C3CCCC3)CC2)c1)N1CCC2CCCC=C2C1.
What is the InChIKey of N-[2-(4-cyclopentylpiperazin-1-yl)-4-pyridinyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide?
The InChIKey is VOVZUGGJNKMMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O/c30-24(29-12-10-19-5-1-2-6-20(19)18-29)26-21-9-11-25-23(17-21)28-15-13-27(14-16-28)22-7-3-4-8-22/h6,9,11,17,19,22H,1-5,7-8,10,12-16,18H2,(H,25,26,30).
What are the key properties of N-[2-(4-cyclopentylpiperazin-1-yl)-4-pyridinyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide?
N-[2-(4-cyclopentylpiperazin-1-yl)-4-pyridinyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide has a molecular weight of 409.58 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-cyclopentylpiperazin-1-yl)-4-pyridinyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 11575104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).