acetylene;methyl 8-(3-chlorophenyl)-4-phenylmethoxy-2-(propan-2-ylideneamino)-1H-isoquinoline-3-carboxylate

C29H27ClN2O3 — CID 177154034

IUPACacetylene;methyl 8-(3-chlorophenyl)-4-phenylmethoxy-2-(propan-2-ylideneamino)-1H-isoquinoline-3-carboxylate
SMILESC#C.COC(=O)C1=C(OCc2ccccc2)c2cccc(-c3cccc(Cl)c3)c2CN1N=C(C)C
InChIInChI=1S/C27H25ClN2O3.C2H2/c1-18(2)29-30-16-24-22(20-11-7-12-21(28)15-20)13-8-14-23(24)26(25(30)27(31)32-3)33-17-19-9-5-4-6-10-19;1-2/h4-15H,16-17H2,1-3H3;1-2H
InChIKeyGVYXSPLKEVENBM-UHFFFAOYSA-N
MW487.00 g/mol
LogP6.53
Rot. Bonds6

About acetylene;methyl 8-(3-chlorophenyl)-4-phenylmethoxy-2-(propan-2-ylideneamino)-1H-isoquinoline-3-carboxylate

acetylene;methyl 8-(3-chlorophenyl)-4-phenylmethoxy-2-(propan-2-ylideneamino)-1H-isoquinoline-3-carboxylate (PubChem CID 177154034) has the molecular formula C29H27ClN2O3 and a molecular weight of 487.00 g/mol. Its IUPAC name is acetylene;methyl 8-(3-chlorophenyl)-4-phenylmethoxy-2-(propan-2-ylideneamino)-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameacetylene;methyl 8-(3-chlorophenyl)-4-phenylmethoxy-2-(propan-2-ylideneamino)-1H-isoquinoline-3-carboxylate
PubChem CID177154034
Molecular FormulaC29H27ClN2O3
Molecular Weight487.00 g/mol
Exact Mass486.17
IUPAC Nameacetylene;methyl 8-(3-chlorophenyl)-4-phenylmethoxy-2-(propan-2-ylideneamino)-1H-isoquinoline-3-carboxylate
SMILESC#C.COC(=O)C1=C(OCc2ccccc2)c2cccc(-c3cccc(Cl)c3)c2CN1N=C(C)C
InChIInChI=1S/C27H25ClN2O3.C2H2/c1-18(2)29-30-16-24-22(20-11-7-12-21(28)15-20)13-8-14-23(24)26(25(30)27(31)32-3)33-17-19-9-5-4-6-10-19;1-2/h4-15H,16-17H2,1-3H3;1-2H
InChIKeyGVYXSPLKEVENBM-UHFFFAOYSA-N
XLogP6.53
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.00
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetylene;methyl 8-(3-chlorophenyl)-4-phenylmethoxy-2-(propan-2-ylideneamino)-1H-isoquinoline-3-carboxylate?
The IUPAC name of acetylene;methyl 8-(3-chlorophenyl)-4-phenylmethoxy-2-(propan-2-ylideneamino)-1H-isoquinoline-3-carboxylate (CID 177154034) is acetylene;methyl 8-(3-chlorophenyl)-4-phenylmethoxy-2-(propan-2-ylideneamino)-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for acetylene;methyl 8-(3-chlorophenyl)-4-phenylmethoxy-2-(propan-2-ylideneamino)-1H-isoquinoline-3-carboxylate?
The canonical SMILES for acetylene;methyl 8-(3-chlorophenyl)-4-phenylmethoxy-2-(propan-2-ylideneamino)-1H-isoquinoline-3-carboxylate is C#C.COC(=O)C1=C(OCc2ccccc2)c2cccc(-c3cccc(Cl)c3)c2CN1N=C(C)C.
What is the InChIKey of acetylene;methyl 8-(3-chlorophenyl)-4-phenylmethoxy-2-(propan-2-ylideneamino)-1H-isoquinoline-3-carboxylate?
The InChIKey is GVYXSPLKEVENBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O3.C2H2/c1-18(2)29-30-16-24-22(20-11-7-12-21(28)15-20)13-8-14-23(24)26(25(30)27(31)32-3)33-17-19-9-5-4-6-10-19;1-2/h4-15H,16-17H2,1-3H3;1-2H.
What are the key properties of acetylene;methyl 8-(3-chlorophenyl)-4-phenylmethoxy-2-(propan-2-ylideneamino)-1H-isoquinoline-3-carboxylate?
acetylene;methyl 8-(3-chlorophenyl)-4-phenylmethoxy-2-(propan-2-ylideneamino)-1H-isoquinoline-3-carboxylate has a molecular weight of 487.00 g/mol, XLogP of 6.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;methyl 8-(3-chlorophenyl)-4-phenylmethoxy-2-(propan-2-ylideneamino)-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 177154034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).