2-[2-[(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C27H27N5O2 — CID 42957450

IUPAC2-[2-[(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESN#Cc1c2c(n(-c3ccccc3)c1NC(=O)CN1Cc3ccccc3CC1C(N)=O)CCCC2
InChIInChI=1S/C27H27N5O2/c28-15-22-21-12-6-7-13-23(21)32(20-10-2-1-3-11-20)27(22)30-25(33)17-31-16-19-9-5-4-8-18(19)14-24(31)26(29)34/h1-5,8-11,24H,6-7,12-14,16-17H2,(H2,29,34)(H,30,33)
InChIKeyBLJXJYVGLNMHDN-UHFFFAOYSA-N
MW453.55 g/mol
LogP3.08
Rot. Bonds5

About 2-[2-[(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-[2-[(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 42957450) has the molecular formula C27H27N5O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is 2-[2-[(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-[2-[(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID42957450
Molecular FormulaC27H27N5O2
Molecular Weight453.55 g/mol
Exact Mass453.22
IUPAC Name2-[2-[(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESN#Cc1c2c(n(-c3ccccc3)c1NC(=O)CN1Cc3ccccc3CC1C(N)=O)CCCC2
InChIInChI=1S/C27H27N5O2/c28-15-22-21-12-6-7-13-23(21)32(20-10-2-1-3-11-20)27(22)30-25(33)17-31-16-19-9-5-4-8-18(19)14-24(31)26(29)34/h1-5,8-11,24H,6-7,12-14,16-17H2,(H2,29,34)(H,30,33)
InChIKeyBLJXJYVGLNMHDN-UHFFFAOYSA-N
XLogP3.08
TPSA104.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-[(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-cyclohexyl-N-methyl-5-(2-oxo-1,3-dihydroimidazo[4,5-b]quinolin-7-yl)pentanamide
CID 15005605
1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-quinolin-2-ylurea
CID 118720058
1-[(2S)-3-(4-cyanophenyl)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-1-oxopropan-2-yl]-3-(4-fluorophenyl)urea
CID 168283038
(2S)-1-(2-cyclopentylacetyl)-N-(4-phenylquinolin-2-yl)pyrrolidine-2-carboxamide
CID 67361900
US11339170, Example 13
CID 165112182
1-[(2R)-3-(4-cyanophenyl)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-1-oxopropan-2-yl]-3-(4-fluorophenyl)urea
CID 168291793
4-(1H-indol-2-yl)-1-(4-phenanthridin-6-ylpiperazin-1-yl)butan-1-one
CID 168298251
Pgp-4008
CID 9821937
(2S)-1-[(2-cyanophenyl)methyl]-N-(6-methyl-2-pyridinyl)pyrrolidine-2-carboxamide
CID 53592280
2-acetamido-N-[1-(3-cyano-4,6-dimethyl-2-pyridinyl)piperidin-4-yl]-3-(3-methylphenyl)propanamide
CID 6490061
N-(6-Methylpyridin-2-YL)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-YL)-3-phenylpropanamide
CID 20905575
LON-WEI-b2874fec-17
CID 92688345

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 2-[2-[(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 42957450) is 2-[2-[(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-[2-[(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-[2-[(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is N#Cc1c2c(n(-c3ccccc3)c1NC(=O)CN1Cc3ccccc3CC1C(N)=O)CCCC2.
What is the InChIKey of 2-[2-[(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is BLJXJYVGLNMHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2/c28-15-22-21-12-6-7-13-23(21)32(20-10-2-1-3-11-20)27(22)30-25(33)17-31-16-19-9-5-4-8-18(19)14-24(31)26(29)34/h1-5,8-11,24H,6-7,12-14,16-17H2,(H2,29,34)(H,30,33).
What are the key properties of 2-[2-[(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
2-[2-[(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 453.55 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 42957450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).