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

C25H28N6O4 — CID 155157464

IUPACN-[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
SMILESCOc1cc2c(cc1C(=O)Nc1cccc(-c3nnc4n3CCC4)n1)CN(C(=O)C[C@H](C)O)CC2
InChIInChI=1S/C25H28N6O4/c1-15(32)11-23(33)30-10-8-16-13-20(35-2)18(12-17(16)14-30)25(34)27-21-6-3-5-19(26-21)24-29-28-22-7-4-9-31(22)24/h3,5-6,12-13,15,32H,4,7-11,14H2,1-2H3,(H,26,27,34)/t15-/m0/s1
InChIKeyHFZHBJBYPFGGQK-HNNXBMFYSA-N
MW476.54 g/mol
LogP2.20
Rot. Bonds6

About 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

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 (PubChem CID 155157464) has the molecular formula C25H28N6O4 and a molecular weight of 476.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID155157464
Molecular FormulaC25H28N6O4
Molecular Weight476.54 g/mol
Exact Mass476.22
IUPAC NameN-[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
SMILESCOc1cc2c(cc1C(=O)Nc1cccc(-c3nnc4n3CCC4)n1)CN(C(=O)C[C@H](C)O)CC2
InChIInChI=1S/C25H28N6O4/c1-15(32)11-23(33)30-10-8-16-13-20(35-2)18(12-17(16)14-30)25(34)27-21-6-3-5-19(26-21)24-29-28-22-7-4-9-31(22)24/h3,5-6,12-13,15,32H,4,7-11,14H2,1-2H3,(H,26,27,34)/t15-/m0/s1
InChIKeyHFZHBJBYPFGGQK-HNNXBMFYSA-N
XLogP2.20
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

(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
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
N-[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-fluoro-2-(3-methoxypropanoyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 155157867
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-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-methoxy-2-(3,3,3-trifluoropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 155157674
7-N-[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-2-N-ethyl-6-fluoro-3,4-dihydro-1H-isoquinoline-2,7-dicarboxamide
CID 155157955
7-[[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 146564836
7-[[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 146564787
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
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
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
6-[(3S)-3-hydroxybutanoyl]-N-[6-[(5R)-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 155157376

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c(cc1C(=O)Nc1cccc(-c3nnc4n3CCC4)n1)CN(C(=O)C[C@H](C)O)CC2.
What is the InChIKey of 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?
The InChIKey is HFZHBJBYPFGGQK-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H28N6O4/c1-15(32)11-23(33)30-10-8-16-13-20(35-2)18(12-17(16)14-30)25(34)27-21-6-3-5-19(26-21)24-29-28-22-7-4-9-31(22)24/h3,5-6,12-13,15,32H,4,7-11,14H2,1-2H3,(H,26,27,34)/t15-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 476.54 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155157464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).