3-[4-methoxy-3-[2-oxo-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-N,N-dimethyl-1H-pyrazole-5-carboxamide

C30H27N7O4 — CID 44555662

IUPAC3-[4-methoxy-3-[2-oxo-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-N,N-dimethyl-1H-pyrazole-5-carboxamide
SMILESCOc1cnc(-c2cc(C(=O)N(C)C)[nH]n2)c2[nH]cc(C(=O)C(=O)N3CCc4c(cccc4-c4ccccn4)C3)c12
InChIInChI=1S/C30H27N7O4/c1-36(2)29(39)23-13-22(34-35-23)26-27-25(24(41-3)15-33-26)20(14-32-27)28(38)30(40)37-12-10-18-17(16-37)7-6-8-19(18)21-9-4-5-11-31-21/h4-9,11,13-15,32H,10,12,16H2,1-3H3,(H,34,35)
InChIKeyWFGRLEQEQQNTBN-UHFFFAOYSA-N
MW549.59 g/mol
LogP3.49
Rot. Bonds6

About 3-[4-methoxy-3-[2-oxo-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-N,N-dimethyl-1H-pyrazole-5-carboxamide

3-[4-methoxy-3-[2-oxo-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-N,N-dimethyl-1H-pyrazole-5-carboxamide (PubChem CID 44555662) has the molecular formula C30H27N7O4 and a molecular weight of 549.59 g/mol. Its IUPAC name is 3-[4-methoxy-3-[2-oxo-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-N,N-dimethyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[4-methoxy-3-[2-oxo-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-N,N-dimethyl-1H-pyrazole-5-carboxamide
PubChem CID44555662
Molecular FormulaC30H27N7O4
Molecular Weight549.59 g/mol
Exact Mass549.21
IUPAC Name3-[4-methoxy-3-[2-oxo-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-N,N-dimethyl-1H-pyrazole-5-carboxamide
SMILESCOc1cnc(-c2cc(C(=O)N(C)C)[nH]n2)c2[nH]cc(C(=O)C(=O)N3CCc4c(cccc4-c4ccccn4)C3)c12
InChIInChI=1S/C30H27N7O4/c1-36(2)29(39)23-13-22(34-35-23)26-27-25(24(41-3)15-33-26)20(14-32-27)28(38)30(40)37-12-10-18-17(16-37)7-6-8-19(18)21-9-4-5-11-31-21/h4-9,11,13-15,32H,10,12,16H2,1-3H3,(H,34,35)
InChIKeyWFGRLEQEQQNTBN-UHFFFAOYSA-N
XLogP3.49
TPSA137.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.59
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-3-[2-oxo-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-N,N-dimethyl-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-[4-methoxy-3-[2-oxo-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-N,N-dimethyl-1H-pyrazole-5-carboxamide (CID 44555662) is 3-[4-methoxy-3-[2-oxo-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-N,N-dimethyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-[4-methoxy-3-[2-oxo-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-N,N-dimethyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-[4-methoxy-3-[2-oxo-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-N,N-dimethyl-1H-pyrazole-5-carboxamide is COc1cnc(-c2cc(C(=O)N(C)C)[nH]n2)c2[nH]cc(C(=O)C(=O)N3CCc4c(cccc4-c4ccccn4)C3)c12.
What is the InChIKey of 3-[4-methoxy-3-[2-oxo-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-N,N-dimethyl-1H-pyrazole-5-carboxamide?
The InChIKey is WFGRLEQEQQNTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N7O4/c1-36(2)29(39)23-13-22(34-35-23)26-27-25(24(41-3)15-33-26)20(14-32-27)28(38)30(40)37-12-10-18-17(16-37)7-6-8-19(18)21-9-4-5-11-31-21/h4-9,11,13-15,32H,10,12,16H2,1-3H3,(H,34,35).
What are the key properties of 3-[4-methoxy-3-[2-oxo-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-N,N-dimethyl-1H-pyrazole-5-carboxamide?
3-[4-methoxy-3-[2-oxo-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-N,N-dimethyl-1H-pyrazole-5-carboxamide has a molecular weight of 549.59 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-3-[2-oxo-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-N,N-dimethyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 44555662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).