(1S)-2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(1H-indazol-6-yl)-3,4-dihydro-1H-isoquinoline-1-carboxamide

C27H21ClN8O2 — CID 71550537

IUPAC(1S)-2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(1H-indazol-6-yl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESO=C(Nc1ccc2cn[nH]c2c1)[C@@H]1c2ccccc2CCN1C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1
InChIInChI=1S/C27H21ClN8O2/c28-20-7-9-24(36-16-30-33-34-36)18(13-20)6-10-25(37)35-12-11-17-3-1-2-4-22(17)26(35)27(38)31-21-8-5-19-15-29-32-23(19)14-21/h1-10,13-16,26H,11-12H2,(H,29,32)(H,31,38)/b10-6+/t26-/m0/s1
InChIKeyQKMDNZABGVGIAQ-JORPFSLRSA-N
MW524.97 g/mol
LogP3.97
Rot. Bonds5

About (1S)-2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(1H-indazol-6-yl)-3,4-dihydro-1H-isoquinoline-1-carboxamide

(1S)-2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(1H-indazol-6-yl)-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 71550537) has the molecular formula C27H21ClN8O2 and a molecular weight of 524.97 g/mol. Its IUPAC name is (1S)-2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(1H-indazol-6-yl)-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

Compound Name(1S)-2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(1H-indazol-6-yl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
PubChem CID71550537
Molecular FormulaC27H21ClN8O2
Molecular Weight524.97 g/mol
Exact Mass524.15
IUPAC Name(1S)-2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(1H-indazol-6-yl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESO=C(Nc1ccc2cn[nH]c2c1)[C@@H]1c2ccccc2CCN1C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1
InChIInChI=1S/C27H21ClN8O2/c28-20-7-9-24(36-16-30-33-34-36)18(13-20)6-10-25(37)35-12-11-17-3-1-2-4-22(17)26(35)27(38)31-21-8-5-19-15-29-32-23(19)14-21/h1-10,13-16,26H,11-12H2,(H,29,32)(H,31,38)/b10-6+/t26-/m0/s1
InChIKeyQKMDNZABGVGIAQ-JORPFSLRSA-N
XLogP3.97
TPSA121.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.97
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1S)-2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(1H-indazol-6-yl)-3,4-dihydro-1H-isoquinoline-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(1H-indazol-6-yl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The IUPAC name of (1S)-2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(1H-indazol-6-yl)-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 71550537) is (1S)-2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(1H-indazol-6-yl)-3,4-dihydro-1H-isoquinoline-1-carboxamide.
What is the SMILES notation for (1S)-2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(1H-indazol-6-yl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The canonical SMILES for (1S)-2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(1H-indazol-6-yl)-3,4-dihydro-1H-isoquinoline-1-carboxamide is O=C(Nc1ccc2cn[nH]c2c1)[C@@H]1c2ccccc2CCN1C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1.
What is the InChIKey of (1S)-2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(1H-indazol-6-yl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The InChIKey is QKMDNZABGVGIAQ-JORPFSLRSA-N. The full InChI is InChI=1S/C27H21ClN8O2/c28-20-7-9-24(36-16-30-33-34-36)18(13-20)6-10-25(37)35-12-11-17-3-1-2-4-22(17)26(35)27(38)31-21-8-5-19-15-29-32-23(19)14-21/h1-10,13-16,26H,11-12H2,(H,29,32)(H,31,38)/b10-6+/t26-/m0/s1.
What are the key properties of (1S)-2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(1H-indazol-6-yl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
(1S)-2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(1H-indazol-6-yl)-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 524.97 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(1H-indazol-6-yl)-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 71550537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).