(3S)-2-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C25H31ClN4O2 — CID 90654681

IUPAC(3S)-2-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H31ClN4O2/c26-21-8-10-22(11-9-21)29-15-13-28(14-16-29)12-4-3-7-24(31)30-18-20-6-2-1-5-19(20)17-23(30)25(27)32/h1-2,5-6,8-11,23H,3-4,7,12-18H2,(H2,27,32)/t23-/m0/s1
InChIKeyOJZYHORCNXRDAF-QHCPKHFHSA-N
MW455.00 g/mol
LogP3.07
Rot. Bonds7

About (3S)-2-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 90654681) has the molecular formula C25H31ClN4O2 and a molecular weight of 455.00 g/mol. Its IUPAC name is (3S)-2-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID90654681
Molecular FormulaC25H31ClN4O2
Molecular Weight455.00 g/mol
Exact Mass454.21
IUPAC Name(3S)-2-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H31ClN4O2/c26-21-8-10-22(11-9-21)29-15-13-28(14-16-29)12-4-3-7-24(31)30-18-20-6-2-1-5-19(20)17-23(30)25(27)32/h1-2,5-6,8-11,23H,3-4,7,12-18H2,(H2,27,32)/t23-/m0/s1
InChIKeyOJZYHORCNXRDAF-QHCPKHFHSA-N
XLogP3.07
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.00
LogP ≤ 53.07
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-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 90654681) is (3S)-2-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCCCN1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of (3S)-2-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is OJZYHORCNXRDAF-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H31ClN4O2/c26-21-8-10-22(11-9-21)29-15-13-28(14-16-29)12-4-3-7-24(31)30-18-20-6-2-1-5-19(20)17-23(30)25(27)32/h1-2,5-6,8-11,23H,3-4,7,12-18H2,(H2,27,32)/t23-/m0/s1.
What are the key properties of (3S)-2-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 455.00 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 90654681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).