(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(thiophen-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide

C27H27ClN2O4S — CID 89029942

IUPAC(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(thiophen-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide
SMILESO=C(NOCc1cccs1)[C@@H]1c2ccccc2C(=O)N([C@H]2CCCC[C@@H]2O)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C27H27ClN2O4S/c28-18-13-11-17(12-14-18)25-24(26(32)29-34-16-19-6-5-15-35-19)20-7-1-2-8-21(20)27(33)30(25)22-9-3-4-10-23(22)31/h1-2,5-8,11-15,22-25,31H,3-4,9-10,16H2,(H,29,32)/t22-,23-,24+,25-/m0/s1
InChIKeyBOBWWXAVLIRDFQ-JBXUNAHCSA-N
MW511.04 g/mol
LogP5.23
Rot. Bonds6

About (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(thiophen-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide

(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(thiophen-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 89029942) has the molecular formula C27H27ClN2O4S and a molecular weight of 511.04 g/mol. Its IUPAC name is (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(thiophen-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(thiophen-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID89029942
Molecular FormulaC27H27ClN2O4S
Molecular Weight511.04 g/mol
Exact Mass510.14
IUPAC Name(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(thiophen-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide
SMILESO=C(NOCc1cccs1)[C@@H]1c2ccccc2C(=O)N([C@H]2CCCC[C@@H]2O)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C27H27ClN2O4S/c28-18-13-11-17(12-14-18)25-24(26(32)29-34-16-19-6-5-15-35-19)20-7-1-2-8-21(20)27(33)30(25)22-9-3-4-10-23(22)31/h1-2,5-8,11-15,22-25,31H,3-4,9-10,16H2,(H,29,32)/t22-,23-,24+,25-/m0/s1
InChIKeyBOBWWXAVLIRDFQ-JBXUNAHCSA-N
XLogP5.23
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.04
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(thiophen-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(thiophen-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(thiophen-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide (CID 89029942) is (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(thiophen-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(thiophen-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(thiophen-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide is O=C(NOCc1cccs1)[C@@H]1c2ccccc2C(=O)N([C@H]2CCCC[C@@H]2O)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(thiophen-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is BOBWWXAVLIRDFQ-JBXUNAHCSA-N. The full InChI is InChI=1S/C27H27ClN2O4S/c28-18-13-11-17(12-14-18)25-24(26(32)29-34-16-19-6-5-15-35-19)20-7-1-2-8-21(20)27(33)30(25)22-9-3-4-10-23(22)31/h1-2,5-8,11-15,22-25,31H,3-4,9-10,16H2,(H,29,32)/t22-,23-,24+,25-/m0/s1.
What are the key properties of (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(thiophen-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide?
(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(thiophen-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 511.04 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(thiophen-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 89029942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).