N-[2-[(1S,2R)-2-[(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]cyclopropyl]ethyl]-1H-indole-2-carboxamide

C25H26N4O — CID 132606870

IUPACN-[2-[(1S,2R)-2-[(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]cyclopropyl]ethyl]-1H-indole-2-carboxamide
SMILESN#Cc1ccc2c(c1)CN(C[C@@H]1C[C@H]1CCNC(=O)c1cc3ccccc3[nH]1)CC2
InChIInChI=1S/C25H26N4O/c26-14-17-5-6-18-8-10-29(15-21(18)11-17)16-22-12-19(22)7-9-27-25(30)24-13-20-3-1-2-4-23(20)28-24/h1-6,11,13,19,22,28H,7-10,12,15-16H2,(H,27,30)/t19-,22+/m1/s1
InChIKeyMOEOMZHUFXSZAA-KNQAVFIVSA-N
MW398.51 g/mol
LogP3.85
Rot. Bonds6

About N-[2-[(1S,2R)-2-[(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]cyclopropyl]ethyl]-1H-indole-2-carboxamide

N-[2-[(1S,2R)-2-[(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]cyclopropyl]ethyl]-1H-indole-2-carboxamide (PubChem CID 132606870) has the molecular formula C25H26N4O and a molecular weight of 398.51 g/mol. Its IUPAC name is N-[2-[(1S,2R)-2-[(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]cyclopropyl]ethyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(1S,2R)-2-[(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]cyclopropyl]ethyl]-1H-indole-2-carboxamide
PubChem CID132606870
Molecular FormulaC25H26N4O
Molecular Weight398.51 g/mol
Exact Mass398.21
IUPAC NameN-[2-[(1S,2R)-2-[(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]cyclopropyl]ethyl]-1H-indole-2-carboxamide
SMILESN#Cc1ccc2c(c1)CN(C[C@@H]1C[C@H]1CCNC(=O)c1cc3ccccc3[nH]1)CC2
InChIInChI=1S/C25H26N4O/c26-14-17-5-6-18-8-10-29(15-21(18)11-17)16-22-12-19(22)7-9-27-25(30)24-13-20-3-1-2-4-23(20)28-24/h1-6,11,13,19,22,28H,7-10,12,15-16H2,(H,27,30)/t19-,22+/m1/s1
InChIKeyMOEOMZHUFXSZAA-KNQAVFIVSA-N
XLogP3.85
TPSA71.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1S,2R)-2-[(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]cyclopropyl]ethyl]-1H-indole-2-carboxamide?
The IUPAC name of N-[2-[(1S,2R)-2-[(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]cyclopropyl]ethyl]-1H-indole-2-carboxamide (CID 132606870) is N-[2-[(1S,2R)-2-[(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]cyclopropyl]ethyl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[2-[(1S,2R)-2-[(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]cyclopropyl]ethyl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[2-[(1S,2R)-2-[(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]cyclopropyl]ethyl]-1H-indole-2-carboxamide is N#Cc1ccc2c(c1)CN(C[C@@H]1C[C@H]1CCNC(=O)c1cc3ccccc3[nH]1)CC2.
What is the InChIKey of N-[2-[(1S,2R)-2-[(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]cyclopropyl]ethyl]-1H-indole-2-carboxamide?
The InChIKey is MOEOMZHUFXSZAA-KNQAVFIVSA-N. The full InChI is InChI=1S/C25H26N4O/c26-14-17-5-6-18-8-10-29(15-21(18)11-17)16-22-12-19(22)7-9-27-25(30)24-13-20-3-1-2-4-23(20)28-24/h1-6,11,13,19,22,28H,7-10,12,15-16H2,(H,27,30)/t19-,22+/m1/s1.
What are the key properties of N-[2-[(1S,2R)-2-[(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]cyclopropyl]ethyl]-1H-indole-2-carboxamide?
N-[2-[(1S,2R)-2-[(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]cyclopropyl]ethyl]-1H-indole-2-carboxamide has a molecular weight of 398.51 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1S,2R)-2-[(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]cyclopropyl]ethyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 132606870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).