N-benzyl-2-[6-(2-ethyl-4-hydroxyphenyl)-1H-pyrazolo[4,3-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-5-carboxamide;formic acid

C32H31N5O4 — CID 137103865

IUPACN-benzyl-2-[6-(2-ethyl-4-hydroxyphenyl)-1H-pyrazolo[4,3-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-5-carboxamide;formic acid
SMILESCCc1cc(O)ccc1-c1cc2[nH]ncc2c(N2CCc3c(cccc3C(=O)NCc3ccccc3)C2)n1.O=CO
InChIInChI=1S/C31H29N5O2.CH2O2/c1-2-21-15-23(37)11-12-25(21)28-16-29-27(18-33-35-29)30(34-28)36-14-13-24-22(19-36)9-6-10-26(24)31(38)32-17-20-7-4-3-5-8-20;2-1-3/h3-12,15-16,18,37H,2,13-14,17,19H2,1H3,(H,32,38)(H,33,35);1H,(H,2,3)
InChIKeyGAZSCQMSUKABGW-UHFFFAOYSA-N
MW549.63 g/mol
LogP5.09
Rot. Bonds6

About N-benzyl-2-[6-(2-ethyl-4-hydroxyphenyl)-1H-pyrazolo[4,3-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-5-carboxamide;formic acid

N-benzyl-2-[6-(2-ethyl-4-hydroxyphenyl)-1H-pyrazolo[4,3-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-5-carboxamide;formic acid (PubChem CID 137103865) has the molecular formula C32H31N5O4 and a molecular weight of 549.63 g/mol. Its IUPAC name is N-benzyl-2-[6-(2-ethyl-4-hydroxyphenyl)-1H-pyrazolo[4,3-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-5-carboxamide;formic acid.

Molecular Properties

Compound NameN-benzyl-2-[6-(2-ethyl-4-hydroxyphenyl)-1H-pyrazolo[4,3-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-5-carboxamide;formic acid
PubChem CID137103865
Molecular FormulaC32H31N5O4
Molecular Weight549.63 g/mol
Exact Mass549.24
IUPAC NameN-benzyl-2-[6-(2-ethyl-4-hydroxyphenyl)-1H-pyrazolo[4,3-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-5-carboxamide;formic acid
SMILESCCc1cc(O)ccc1-c1cc2[nH]ncc2c(N2CCc3c(cccc3C(=O)NCc3ccccc3)C2)n1.O=CO
InChIInChI=1S/C31H29N5O2.CH2O2/c1-2-21-15-23(37)11-12-25(21)28-16-29-27(18-33-35-29)30(34-28)36-14-13-24-22(19-36)9-6-10-26(24)31(38)32-17-20-7-4-3-5-8-20;2-1-3/h3-12,15-16,18,37H,2,13-14,17,19H2,1H3,(H,32,38)(H,33,35);1H,(H,2,3)
InChIKeyGAZSCQMSUKABGW-UHFFFAOYSA-N
XLogP5.09
TPSA131.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.63
LogP ≤ 55.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[6-(2-ethyl-4-hydroxyphenyl)-1H-pyrazolo[4,3-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-5-carboxamide;formic acid?
The IUPAC name of N-benzyl-2-[6-(2-ethyl-4-hydroxyphenyl)-1H-pyrazolo[4,3-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-5-carboxamide;formic acid (CID 137103865) is N-benzyl-2-[6-(2-ethyl-4-hydroxyphenyl)-1H-pyrazolo[4,3-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-5-carboxamide;formic acid.
What is the SMILES notation for N-benzyl-2-[6-(2-ethyl-4-hydroxyphenyl)-1H-pyrazolo[4,3-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-5-carboxamide;formic acid?
The canonical SMILES for N-benzyl-2-[6-(2-ethyl-4-hydroxyphenyl)-1H-pyrazolo[4,3-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-5-carboxamide;formic acid is CCc1cc(O)ccc1-c1cc2[nH]ncc2c(N2CCc3c(cccc3C(=O)NCc3ccccc3)C2)n1.O=CO.
What is the InChIKey of N-benzyl-2-[6-(2-ethyl-4-hydroxyphenyl)-1H-pyrazolo[4,3-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-5-carboxamide;formic acid?
The InChIKey is GAZSCQMSUKABGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O2.CH2O2/c1-2-21-15-23(37)11-12-25(21)28-16-29-27(18-33-35-29)30(34-28)36-14-13-24-22(19-36)9-6-10-26(24)31(38)32-17-20-7-4-3-5-8-20;2-1-3/h3-12,15-16,18,37H,2,13-14,17,19H2,1H3,(H,32,38)(H,33,35);1H,(H,2,3).
What are the key properties of N-benzyl-2-[6-(2-ethyl-4-hydroxyphenyl)-1H-pyrazolo[4,3-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-5-carboxamide;formic acid?
N-benzyl-2-[6-(2-ethyl-4-hydroxyphenyl)-1H-pyrazolo[4,3-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-5-carboxamide;formic acid has a molecular weight of 549.63 g/mol, XLogP of 5.09, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[6-(2-ethyl-4-hydroxyphenyl)-1H-pyrazolo[4,3-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-5-carboxamide;formic acid is sourced from PubChem (CID 137103865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).