cyclopentyl 6-methoxy-7-[[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C28H32N6O4 — CID 155157580

IUPACcyclopentyl 6-methoxy-7-[[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOc1cc2c(cc1C(=O)Nc1cccc(-c3nnc4n3[C@H](C)CC4)n1)CN(C(=O)OC1CCCC1)CC2
InChIInChI=1S/C28H32N6O4/c1-17-10-11-25-31-32-26(34(17)25)22-8-5-9-24(29-22)30-27(35)21-14-19-16-33(13-12-18(19)15-23(21)37-2)28(36)38-20-6-3-4-7-20/h5,8-9,14-15,17,20H,3-4,6-7,10-13,16H2,1-2H3,(H,29,30,35)/t17-/m1/s1
InChIKeyJPCXNPWKJIRXNE-QGZVFWFLSA-N
MW516.60 g/mol
LogP4.55
Rot. Bonds5

About cyclopentyl 6-methoxy-7-[[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

cyclopentyl 6-methoxy-7-[[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 155157580) has the molecular formula C28H32N6O4 and a molecular weight of 516.60 g/mol. Its IUPAC name is cyclopentyl 6-methoxy-7-[[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namecyclopentyl 6-methoxy-7-[[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID155157580
Molecular FormulaC28H32N6O4
Molecular Weight516.60 g/mol
Exact Mass516.25
IUPAC Namecyclopentyl 6-methoxy-7-[[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOc1cc2c(cc1C(=O)Nc1cccc(-c3nnc4n3[C@H](C)CC4)n1)CN(C(=O)OC1CCCC1)CC2
InChIInChI=1S/C28H32N6O4/c1-17-10-11-25-31-32-26(34(17)25)22-8-5-9-24(29-22)30-27(35)21-14-19-16-33(13-12-18(19)15-23(21)37-2)28(36)38-20-6-3-4-7-20/h5,8-9,14-15,17,20H,3-4,6-7,10-13,16H2,1-2H3,(H,29,30,35)/t17-/m1/s1
InChIKeyJPCXNPWKJIRXNE-QGZVFWFLSA-N
XLogP4.55
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze cyclopentyl 6-methoxy-7-[[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

propyl 6-methoxy-7-[[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 158223344
oxolan-3-yl 7-[[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155157686
2,2,2-trifluoroethyl 6-fluoro-7-[[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155157577
2-(2,2-dimethylpropanoyl)-6-fluoro-N-[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 155157494
6-fluoro-2-(2-hydroxy-2-methylpropanoyl)-N-[6-[(5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 155157405
(2-hydroxy-2-methylpropyl) 7-[[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155157823
2-N-ethyl-6-fluoro-7-N-[6-[(5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-2,7-dicarboxamide
CID 155157745
6-(cyclopentanecarbonyl)-N-[6-(5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-7,8-dihydro-5H-2,6-naphthyridine-3-carboxamide
CID 155700768
N-[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-2-[(3S)-3-hydroxybutanoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 155157464
7-[[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylic acid
CID 155143548
N-[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-methoxy-2-[2-(oxolan-3-yl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 155700609
N-[6-[4-(1-hydroxypropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-methoxy-2-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 142483614

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 6-methoxy-7-[[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of cyclopentyl 6-methoxy-7-[[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 155157580) is cyclopentyl 6-methoxy-7-[[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for cyclopentyl 6-methoxy-7-[[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for cyclopentyl 6-methoxy-7-[[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is COc1cc2c(cc1C(=O)Nc1cccc(-c3nnc4n3[C@H](C)CC4)n1)CN(C(=O)OC1CCCC1)CC2.
What is the InChIKey of cyclopentyl 6-methoxy-7-[[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is JPCXNPWKJIRXNE-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H32N6O4/c1-17-10-11-25-31-32-26(34(17)25)22-8-5-9-24(29-22)30-27(35)21-14-19-16-33(13-12-18(19)15-23(21)37-2)28(36)38-20-6-3-4-7-20/h5,8-9,14-15,17,20H,3-4,6-7,10-13,16H2,1-2H3,(H,29,30,35)/t17-/m1/s1.
What are the key properties of cyclopentyl 6-methoxy-7-[[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
cyclopentyl 6-methoxy-7-[[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 516.60 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 6-methoxy-7-[[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 155157580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).