tert-butyl N-[2-[5-[1-[4-carbamoyl-3-[(4-hydroxycyclohexyl)amino]phenyl]isoquinolin-5-yl]-3-pyridinyl]ethyl]carbamate

C34H39N5O4 — CID 86701135

IUPACtert-butyl N-[2-[5-[1-[4-carbamoyl-3-[(4-hydroxycyclohexyl)amino]phenyl]isoquinolin-5-yl]-3-pyridinyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1cncc(-c2cccc3c(-c4ccc(C(N)=O)c(NC5CCC(O)CC5)c4)nccc23)c1
InChIInChI=1S/C34H39N5O4/c1-34(2,3)43-33(42)38-15-13-21-17-23(20-36-19-21)26-5-4-6-28-27(26)14-16-37-31(28)22-7-12-29(32(35)41)30(18-22)39-24-8-10-25(40)11-9-24/h4-7,12,14,16-20,24-25,39-40H,8-11,13,15H2,1-3H3,(H2,35,41)(H,38,42)
InChIKeyITZHHUREOXWNCE-UHFFFAOYSA-N
MW581.72 g/mol
LogP5.85
Rot. Bonds8

About tert-butyl N-[2-[5-[1-[4-carbamoyl-3-[(4-hydroxycyclohexyl)amino]phenyl]isoquinolin-5-yl]-3-pyridinyl]ethyl]carbamate

tert-butyl N-[2-[5-[1-[4-carbamoyl-3-[(4-hydroxycyclohexyl)amino]phenyl]isoquinolin-5-yl]-3-pyridinyl]ethyl]carbamate (PubChem CID 86701135) has the molecular formula C34H39N5O4 and a molecular weight of 581.72 g/mol. Its IUPAC name is tert-butyl N-[2-[5-[1-[4-carbamoyl-3-[(4-hydroxycyclohexyl)amino]phenyl]isoquinolin-5-yl]-3-pyridinyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[5-[1-[4-carbamoyl-3-[(4-hydroxycyclohexyl)amino]phenyl]isoquinolin-5-yl]-3-pyridinyl]ethyl]carbamate
PubChem CID86701135
Molecular FormulaC34H39N5O4
Molecular Weight581.72 g/mol
Exact Mass581.30
IUPAC Nametert-butyl N-[2-[5-[1-[4-carbamoyl-3-[(4-hydroxycyclohexyl)amino]phenyl]isoquinolin-5-yl]-3-pyridinyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1cncc(-c2cccc3c(-c4ccc(C(N)=O)c(NC5CCC(O)CC5)c4)nccc23)c1
InChIInChI=1S/C34H39N5O4/c1-34(2,3)43-33(42)38-15-13-21-17-23(20-36-19-21)26-5-4-6-28-27(26)14-16-37-31(28)22-7-12-29(32(35)41)30(18-22)39-24-8-10-25(40)11-9-24/h4-7,12,14,16-20,24-25,39-40H,8-11,13,15H2,1-3H3,(H2,35,41)(H,38,42)
InChIKeyITZHHUREOXWNCE-UHFFFAOYSA-N
XLogP5.85
TPSA139.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.72
LogP ≤ 55.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[5-[1-[4-carbamoyl-3-[(4-hydroxycyclohexyl)amino]phenyl]isoquinolin-5-yl]-3-pyridinyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[5-[1-[4-carbamoyl-3-[(4-hydroxycyclohexyl)amino]phenyl]isoquinolin-5-yl]-3-pyridinyl]ethyl]carbamate (CID 86701135) is tert-butyl N-[2-[5-[1-[4-carbamoyl-3-[(4-hydroxycyclohexyl)amino]phenyl]isoquinolin-5-yl]-3-pyridinyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[5-[1-[4-carbamoyl-3-[(4-hydroxycyclohexyl)amino]phenyl]isoquinolin-5-yl]-3-pyridinyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[5-[1-[4-carbamoyl-3-[(4-hydroxycyclohexyl)amino]phenyl]isoquinolin-5-yl]-3-pyridinyl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1cncc(-c2cccc3c(-c4ccc(C(N)=O)c(NC5CCC(O)CC5)c4)nccc23)c1.
What is the InChIKey of tert-butyl N-[2-[5-[1-[4-carbamoyl-3-[(4-hydroxycyclohexyl)amino]phenyl]isoquinolin-5-yl]-3-pyridinyl]ethyl]carbamate?
The InChIKey is ITZHHUREOXWNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O4/c1-34(2,3)43-33(42)38-15-13-21-17-23(20-36-19-21)26-5-4-6-28-27(26)14-16-37-31(28)22-7-12-29(32(35)41)30(18-22)39-24-8-10-25(40)11-9-24/h4-7,12,14,16-20,24-25,39-40H,8-11,13,15H2,1-3H3,(H2,35,41)(H,38,42).
What are the key properties of tert-butyl N-[2-[5-[1-[4-carbamoyl-3-[(4-hydroxycyclohexyl)amino]phenyl]isoquinolin-5-yl]-3-pyridinyl]ethyl]carbamate?
tert-butyl N-[2-[5-[1-[4-carbamoyl-3-[(4-hydroxycyclohexyl)amino]phenyl]isoquinolin-5-yl]-3-pyridinyl]ethyl]carbamate has a molecular weight of 581.72 g/mol, XLogP of 5.85, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[5-[1-[4-carbamoyl-3-[(4-hydroxycyclohexyl)amino]phenyl]isoquinolin-5-yl]-3-pyridinyl]ethyl]carbamate is sourced from PubChem (CID 86701135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).