2-cyanopropan-2-yl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

C30H40N4O4 — CID 22888359

IUPAC2-cyanopropan-2-yl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)N(CCNC(=O)C1c2ccc(OCc3ccccc3)cc2CCN1C(=O)OC(C)(C)C#N)C(C)C
InChIInChI=1S/C30H40N4O4/c1-21(2)33(22(3)4)17-15-32-28(35)27-26-13-12-25(37-19-23-10-8-7-9-11-23)18-24(26)14-16-34(27)29(36)38-30(5,6)20-31/h7-13,18,21-22,27H,14-17,19H2,1-6H3,(H,32,35)
InChIKeyGZPWLMJSXBRCDW-UHFFFAOYSA-N
MW520.67 g/mol
LogP4.84
Rot. Bonds10

About 2-cyanopropan-2-yl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

2-cyanopropan-2-yl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 22888359) has the molecular formula C30H40N4O4 and a molecular weight of 520.67 g/mol. Its IUPAC name is 2-cyanopropan-2-yl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name2-cyanopropan-2-yl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID22888359
Molecular FormulaC30H40N4O4
Molecular Weight520.67 g/mol
Exact Mass520.30
IUPAC Name2-cyanopropan-2-yl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)N(CCNC(=O)C1c2ccc(OCc3ccccc3)cc2CCN1C(=O)OC(C)(C)C#N)C(C)C
InChIInChI=1S/C30H40N4O4/c1-21(2)33(22(3)4)17-15-32-28(35)27-26-13-12-25(37-19-23-10-8-7-9-11-23)18-24(26)14-16-34(27)29(36)38-30(5,6)20-31/h7-13,18,21-22,27H,14-17,19H2,1-6H3,(H,32,35)
InChIKeyGZPWLMJSXBRCDW-UHFFFAOYSA-N
XLogP4.84
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.67
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-cyanopropan-2-yl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

Moexipril
CID 91270
Moexipril Hydrochloride
CID 54889
Moexiprilat
CID 55331
Tetrahydroisoquinoline-based macrocyclic inhibitor 21
CID 11535163
Act-335827
CID 54765113
tert-butyl 6-(4-chlorophenoxy)-1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 10280020
tert-butyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11306502
[1-(dimethylamino)-2-methyl-1-oxopropan-2-yl] 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 20600693
tert-butyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-(3-methoxyphenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 22888474
tert-butyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-(4-methoxyphenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 22888476
N-benzyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 5302342
Tetrahydroisoquinoline-based macrocyclic inhibitor 22
CID 11607396

Frequently Asked Questions

What is the IUPAC name of 2-cyanopropan-2-yl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of 2-cyanopropan-2-yl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 22888359) is 2-cyanopropan-2-yl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for 2-cyanopropan-2-yl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for 2-cyanopropan-2-yl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)N(CCNC(=O)C1c2ccc(OCc3ccccc3)cc2CCN1C(=O)OC(C)(C)C#N)C(C)C.
What is the InChIKey of 2-cyanopropan-2-yl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is GZPWLMJSXBRCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O4/c1-21(2)33(22(3)4)17-15-32-28(35)27-26-13-12-25(37-19-23-10-8-7-9-11-23)18-24(26)14-16-34(27)29(36)38-30(5,6)20-31/h7-13,18,21-22,27H,14-17,19H2,1-6H3,(H,32,35).
What are the key properties of 2-cyanopropan-2-yl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
2-cyanopropan-2-yl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 520.67 g/mol, XLogP of 4.84, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanopropan-2-yl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 22888359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).