(3S)-2-[6-[4-(3-chlorophenyl)piperazin-1-yl]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C26H33ClN4O2 — CID 90654680

IUPAC(3S)-2-[6-[4-(3-chlorophenyl)piperazin-1-yl]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCCCCN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C26H33ClN4O2/c27-22-9-6-10-23(18-22)30-15-13-29(14-16-30)12-5-1-2-11-25(32)31-19-21-8-4-3-7-20(21)17-24(31)26(28)33/h3-4,6-10,18,24H,1-2,5,11-17,19H2,(H2,28,33)/t24-/m0/s1
InChIKeyHUQMGSARZARNMR-DEOSSOPVSA-N
MW469.03 g/mol
LogP3.46
Rot. Bonds8

About (3S)-2-[6-[4-(3-chlorophenyl)piperazin-1-yl]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[6-[4-(3-chlorophenyl)piperazin-1-yl]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 90654680) has the molecular formula C26H33ClN4O2 and a molecular weight of 469.03 g/mol. Its IUPAC name is (3S)-2-[6-[4-(3-chlorophenyl)piperazin-1-yl]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[6-[4-(3-chlorophenyl)piperazin-1-yl]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID90654680
Molecular FormulaC26H33ClN4O2
Molecular Weight469.03 g/mol
Exact Mass468.23
IUPAC Name(3S)-2-[6-[4-(3-chlorophenyl)piperazin-1-yl]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCCCCN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C26H33ClN4O2/c27-22-9-6-10-23(18-22)30-15-13-29(14-16-30)12-5-1-2-11-25(32)31-19-21-8-4-3-7-20(21)17-24(31)26(28)33/h3-4,6-10,18,24H,1-2,5,11-17,19H2,(H2,28,33)/t24-/m0/s1
InChIKeyHUQMGSARZARNMR-DEOSSOPVSA-N
XLogP3.46
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.03
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[6-[4-(3-chlorophenyl)piperazin-1-yl]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-[6-[4-(3-chlorophenyl)piperazin-1-yl]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 90654680) is (3S)-2-[6-[4-(3-chlorophenyl)piperazin-1-yl]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-[6-[4-(3-chlorophenyl)piperazin-1-yl]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-[6-[4-(3-chlorophenyl)piperazin-1-yl]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCCCCN1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of (3S)-2-[6-[4-(3-chlorophenyl)piperazin-1-yl]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is HUQMGSARZARNMR-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H33ClN4O2/c27-22-9-6-10-23(18-22)30-15-13-29(14-16-30)12-5-1-2-11-25(32)31-19-21-8-4-3-7-20(21)17-24(31)26(28)33/h3-4,6-10,18,24H,1-2,5,11-17,19H2,(H2,28,33)/t24-/m0/s1.
What are the key properties of (3S)-2-[6-[4-(3-chlorophenyl)piperazin-1-yl]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-[6-[4-(3-chlorophenyl)piperazin-1-yl]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 469.03 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[6-[4-(3-chlorophenyl)piperazin-1-yl]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 90654680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).