N-[[2-[2-(1H-indol-7-yl)acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]pyridine-3-carboxamide

C26H24N4O2 — CID 171811919

IUPACN-[[2-[2-(1H-indol-7-yl)acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]pyridine-3-carboxamide
SMILESO=C(NCC1c2ccccc2CCN1C(=O)Cc1cccc2cc[nH]c12)c1cccnc1
InChIInChI=1S/C26H24N4O2/c31-24(15-20-7-3-6-19-10-13-28-25(19)20)30-14-11-18-5-1-2-9-22(18)23(30)17-29-26(32)21-8-4-12-27-16-21/h1-10,12-13,16,23,28H,11,14-15,17H2,(H,29,32)
InChIKeyBTOYFGGGDRKZSR-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.66
Rot. Bonds5

About N-[[2-[2-(1H-indol-7-yl)acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]pyridine-3-carboxamide

N-[[2-[2-(1H-indol-7-yl)acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]pyridine-3-carboxamide (PubChem CID 171811919) has the molecular formula C26H24N4O2 and a molecular weight of 424.50 g/mol. Its IUPAC name is N-[[2-[2-(1H-indol-7-yl)acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[2-[2-(1H-indol-7-yl)acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]pyridine-3-carboxamide
PubChem CID171811919
Molecular FormulaC26H24N4O2
Molecular Weight424.50 g/mol
Exact Mass424.19
IUPAC NameN-[[2-[2-(1H-indol-7-yl)acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]pyridine-3-carboxamide
SMILESO=C(NCC1c2ccccc2CCN1C(=O)Cc1cccc2cc[nH]c12)c1cccnc1
InChIInChI=1S/C26H24N4O2/c31-24(15-20-7-3-6-19-10-13-28-25(19)20)30-14-11-18-5-1-2-9-22(18)23(30)17-29-26(32)21-8-4-12-27-16-21/h1-10,12-13,16,23,28H,11,14-15,17H2,(H,29,32)
InChIKeyBTOYFGGGDRKZSR-UHFFFAOYSA-N
XLogP3.66
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[2-(1H-indol-7-yl)acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]pyridine-3-carboxamide?
The IUPAC name of N-[[2-[2-(1H-indol-7-yl)acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]pyridine-3-carboxamide (CID 171811919) is N-[[2-[2-(1H-indol-7-yl)acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[[2-[2-(1H-indol-7-yl)acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]pyridine-3-carboxamide?
The canonical SMILES for N-[[2-[2-(1H-indol-7-yl)acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]pyridine-3-carboxamide is O=C(NCC1c2ccccc2CCN1C(=O)Cc1cccc2cc[nH]c12)c1cccnc1.
What is the InChIKey of N-[[2-[2-(1H-indol-7-yl)acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]pyridine-3-carboxamide?
The InChIKey is BTOYFGGGDRKZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2/c31-24(15-20-7-3-6-19-10-13-28-25(19)20)30-14-11-18-5-1-2-9-22(18)23(30)17-29-26(32)21-8-4-12-27-16-21/h1-10,12-13,16,23,28H,11,14-15,17H2,(H,29,32).
What are the key properties of N-[[2-[2-(1H-indol-7-yl)acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]pyridine-3-carboxamide?
N-[[2-[2-(1H-indol-7-yl)acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]pyridine-3-carboxamide has a molecular weight of 424.50 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[2-(1H-indol-7-yl)acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 171811919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).