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

C26H32Cl2N4O2 — CID 90654684

IUPAC(3S)-2-[6-[4-(2,3-dichlorophenyl)piperazin-1-yl]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C26H32Cl2N4O2/c27-21-9-6-10-22(25(21)28)31-15-13-30(14-16-31)12-5-1-2-11-24(33)32-18-20-8-4-3-7-19(20)17-23(32)26(29)34/h3-4,6-10,23H,1-2,5,11-18H2,(H2,29,34)/t23-/m0/s1
InChIKeyZRCLMNFYEJGGIS-QHCPKHFHSA-N
MW503.47 g/mol
LogP4.11
Rot. Bonds8

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

(3S)-2-[6-[4-(2,3-dichlorophenyl)piperazin-1-yl]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 90654684) has the molecular formula C26H32Cl2N4O2 and a molecular weight of 503.47 g/mol. Its IUPAC name is (3S)-2-[6-[4-(2,3-dichlorophenyl)piperazin-1-yl]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[6-[4-(2,3-dichlorophenyl)piperazin-1-yl]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID90654684
Molecular FormulaC26H32Cl2N4O2
Molecular Weight503.47 g/mol
Exact Mass502.19
IUPAC Name(3S)-2-[6-[4-(2,3-dichlorophenyl)piperazin-1-yl]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C26H32Cl2N4O2/c27-21-9-6-10-22(25(21)28)31-15-13-30(14-16-31)12-5-1-2-11-24(33)32-18-20-8-4-3-7-19(20)17-23(32)26(29)34/h3-4,6-10,23H,1-2,5,11-18H2,(H2,29,34)/t23-/m0/s1
InChIKeyZRCLMNFYEJGGIS-QHCPKHFHSA-N
XLogP4.11
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.47
LogP ≤ 54.11
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-(2,3-dichlorophenyl)piperazin-1-yl]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-[6-[4-(2,3-dichlorophenyl)piperazin-1-yl]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 90654684) is (3S)-2-[6-[4-(2,3-dichlorophenyl)piperazin-1-yl]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-[6-[4-(2,3-dichlorophenyl)piperazin-1-yl]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-[6-[4-(2,3-dichlorophenyl)piperazin-1-yl]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCCCCN1CCN(c2cccc(Cl)c2Cl)CC1.
What is the InChIKey of (3S)-2-[6-[4-(2,3-dichlorophenyl)piperazin-1-yl]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is ZRCLMNFYEJGGIS-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H32Cl2N4O2/c27-21-9-6-10-22(25(21)28)31-15-13-30(14-16-31)12-5-1-2-11-24(33)32-18-20-8-4-3-7-19(20)17-23(32)26(29)34/h3-4,6-10,23H,1-2,5,11-18H2,(H2,29,34)/t23-/m0/s1.
What are the key properties of (3S)-2-[6-[4-(2,3-dichlorophenyl)piperazin-1-yl]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-[6-[4-(2,3-dichlorophenyl)piperazin-1-yl]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 503.47 g/mol, XLogP of 4.11, 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-(2,3-dichlorophenyl)piperazin-1-yl]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 90654684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).