2-(2-amino-5-phenylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl N-[2-[2-(8-cyclopropyl-7-piperidin-1-ylisoquinolin-3-yl)-2-oxoethyl]-4-phenylphenyl]carbamate

C66H69N7O4 — CID 159886245

IUPAC2-(2-amino-5-phenylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl N-[2-[2-(8-cyclopropyl-7-piperidin-1-ylisoquinolin-3-yl)-2-oxoethyl]-4-phenylphenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccccc2)cc1CC(=O)c1cc2ccc(N3CCCCC3)c(C3CC3)c2cn1.Nc1ccc(-c2ccccc2)cc1CC(=O)c1cc2ccc(N3CCNCC3)c(C3CC3)c2cn1
InChIInChI=1S/C36H39N3O3.C30H30N4O/c1-36(2,3)42-35(41)38-30-16-14-26(24-10-6-4-7-11-24)20-28(30)22-33(40)31-21-27-15-17-32(39-18-8-5-9-19-39)34(25-12-13-25)29(27)23-37-31;31-26-10-8-22(20-4-2-1-3-5-20)16-24(26)18-29(35)27-17-23-9-11-28(34-14-12-32-13-15-34)30(21-6-7-21)25(23)19-33-27/h4,6-7,10-11,14-17,20-21,23,25H,5,8-9,12-13,18-19,22H2,1-3H3,(H,38,41);1-5,8-11,16-17,19,21,32H,6-7,12-15,18,31H2
InChIKeyNUEFRDALTMGVOO-UHFFFAOYSA-N
MW1024.32 g/mol
LogP13.74
Rot. Bonds13

About 2-(2-amino-5-phenylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl N-[2-[2-(8-cyclopropyl-7-piperidin-1-ylisoquinolin-3-yl)-2-oxoethyl]-4-phenylphenyl]carbamate

2-(2-amino-5-phenylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl N-[2-[2-(8-cyclopropyl-7-piperidin-1-ylisoquinolin-3-yl)-2-oxoethyl]-4-phenylphenyl]carbamate (PubChem CID 159886245) has the molecular formula C66H69N7O4 and a molecular weight of 1024.32 g/mol. Its IUPAC name is 2-(2-amino-5-phenylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl N-[2-[2-(8-cyclopropyl-7-piperidin-1-ylisoquinolin-3-yl)-2-oxoethyl]-4-phenylphenyl]carbamate.

Molecular Properties

Compound Name2-(2-amino-5-phenylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl N-[2-[2-(8-cyclopropyl-7-piperidin-1-ylisoquinolin-3-yl)-2-oxoethyl]-4-phenylphenyl]carbamate
PubChem CID159886245
Molecular FormulaC66H69N7O4
Molecular Weight1024.32 g/mol
Exact Mass1023.54
IUPAC Name2-(2-amino-5-phenylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl N-[2-[2-(8-cyclopropyl-7-piperidin-1-ylisoquinolin-3-yl)-2-oxoethyl]-4-phenylphenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccccc2)cc1CC(=O)c1cc2ccc(N3CCCCC3)c(C3CC3)c2cn1.Nc1ccc(-c2ccccc2)cc1CC(=O)c1cc2ccc(N3CCNCC3)c(C3CC3)c2cn1
InChIInChI=1S/C36H39N3O3.C30H30N4O/c1-36(2,3)42-35(41)38-30-16-14-26(24-10-6-4-7-11-24)20-28(30)22-33(40)31-21-27-15-17-32(39-18-8-5-9-19-39)34(25-12-13-25)29(27)23-37-31;31-26-10-8-22(20-4-2-1-3-5-20)16-24(26)18-29(35)27-17-23-9-11-28(34-14-12-32-13-15-34)30(21-6-7-21)25(23)19-33-27/h4,6-7,10-11,14-17,20-21,23,25H,5,8-9,12-13,18-19,22H2,1-3H3,(H,38,41);1-5,8-11,16-17,19,21,32H,6-7,12-15,18,31H2
InChIKeyNUEFRDALTMGVOO-UHFFFAOYSA-N
XLogP13.74
TPSA142.78 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001024.32
LogP ≤ 513.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-phenylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl N-[2-[2-(8-cyclopropyl-7-piperidin-1-ylisoquinolin-3-yl)-2-oxoethyl]-4-phenylphenyl]carbamate?
The IUPAC name of 2-(2-amino-5-phenylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl N-[2-[2-(8-cyclopropyl-7-piperidin-1-ylisoquinolin-3-yl)-2-oxoethyl]-4-phenylphenyl]carbamate (CID 159886245) is 2-(2-amino-5-phenylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl N-[2-[2-(8-cyclopropyl-7-piperidin-1-ylisoquinolin-3-yl)-2-oxoethyl]-4-phenylphenyl]carbamate.
What is the SMILES notation for 2-(2-amino-5-phenylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl N-[2-[2-(8-cyclopropyl-7-piperidin-1-ylisoquinolin-3-yl)-2-oxoethyl]-4-phenylphenyl]carbamate?
The canonical SMILES for 2-(2-amino-5-phenylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl N-[2-[2-(8-cyclopropyl-7-piperidin-1-ylisoquinolin-3-yl)-2-oxoethyl]-4-phenylphenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2ccccc2)cc1CC(=O)c1cc2ccc(N3CCCCC3)c(C3CC3)c2cn1.Nc1ccc(-c2ccccc2)cc1CC(=O)c1cc2ccc(N3CCNCC3)c(C3CC3)c2cn1.
What is the InChIKey of 2-(2-amino-5-phenylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl N-[2-[2-(8-cyclopropyl-7-piperidin-1-ylisoquinolin-3-yl)-2-oxoethyl]-4-phenylphenyl]carbamate?
The InChIKey is NUEFRDALTMGVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N3O3.C30H30N4O/c1-36(2,3)42-35(41)38-30-16-14-26(24-10-6-4-7-11-24)20-28(30)22-33(40)31-21-27-15-17-32(39-18-8-5-9-19-39)34(25-12-13-25)29(27)23-37-31;31-26-10-8-22(20-4-2-1-3-5-20)16-24(26)18-29(35)27-17-23-9-11-28(34-14-12-32-13-15-34)30(21-6-7-21)25(23)19-33-27/h4,6-7,10-11,14-17,20-21,23,25H,5,8-9,12-13,18-19,22H2,1-3H3,(H,38,41);1-5,8-11,16-17,19,21,32H,6-7,12-15,18,31H2.
What are the key properties of 2-(2-amino-5-phenylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl N-[2-[2-(8-cyclopropyl-7-piperidin-1-ylisoquinolin-3-yl)-2-oxoethyl]-4-phenylphenyl]carbamate?
2-(2-amino-5-phenylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl N-[2-[2-(8-cyclopropyl-7-piperidin-1-ylisoquinolin-3-yl)-2-oxoethyl]-4-phenylphenyl]carbamate has a molecular weight of 1024.32 g/mol, XLogP of 13.74, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-phenylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl N-[2-[2-(8-cyclopropyl-7-piperidin-1-ylisoquinolin-3-yl)-2-oxoethyl]-4-phenylphenyl]carbamate is sourced from PubChem (CID 159886245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).