tert-butyl N-[2-[4-(2-hydroxy-2-phenylethoxy)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate

C31H33N3O5 — CID 59563789

IUPACtert-butyl N-[2-[4-(2-hydroxy-2-phenylethoxy)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(OCC(O)c2ccccc2)cc1
InChIInChI=1S/C31H33N3O5/c1-31(2,3)39-30(37)33-19-27(29(36)34-25-12-9-24-18-32-16-15-23(24)17-25)21-10-13-26(14-11-21)38-20-28(35)22-7-5-4-6-8-22/h4-18,27-28,35H,19-20H2,1-3H3,(H,33,37)(H,34,36)
InChIKeyJJESXTFYEAYTIE-UHFFFAOYSA-N
MW527.62 g/mol
LogP5.59
Rot. Bonds9

About tert-butyl N-[2-[4-(2-hydroxy-2-phenylethoxy)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate

tert-butyl N-[2-[4-(2-hydroxy-2-phenylethoxy)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate (PubChem CID 59563789) has the molecular formula C31H33N3O5 and a molecular weight of 527.62 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(2-hydroxy-2-phenylethoxy)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(2-hydroxy-2-phenylethoxy)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate
PubChem CID59563789
Molecular FormulaC31H33N3O5
Molecular Weight527.62 g/mol
Exact Mass527.24
IUPAC Nametert-butyl N-[2-[4-(2-hydroxy-2-phenylethoxy)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(OCC(O)c2ccccc2)cc1
InChIInChI=1S/C31H33N3O5/c1-31(2,3)39-30(37)33-19-27(29(36)34-25-12-9-24-18-32-16-15-23(24)17-25)21-10-13-26(14-11-21)38-20-28(35)22-7-5-4-6-8-22/h4-18,27-28,35H,19-20H2,1-3H3,(H,33,37)(H,34,36)
InChIKeyJJESXTFYEAYTIE-UHFFFAOYSA-N
XLogP5.59
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.62
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(2-hydroxy-2-phenylethoxy)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-(2-hydroxy-2-phenylethoxy)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate (CID 59563789) is tert-butyl N-[2-[4-(2-hydroxy-2-phenylethoxy)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-(2-hydroxy-2-phenylethoxy)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-(2-hydroxy-2-phenylethoxy)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(OCC(O)c2ccccc2)cc1.
What is the InChIKey of tert-butyl N-[2-[4-(2-hydroxy-2-phenylethoxy)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate?
The InChIKey is JJESXTFYEAYTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O5/c1-31(2,3)39-30(37)33-19-27(29(36)34-25-12-9-24-18-32-16-15-23(24)17-25)21-10-13-26(14-11-21)38-20-28(35)22-7-5-4-6-8-22/h4-18,27-28,35H,19-20H2,1-3H3,(H,33,37)(H,34,36).
What are the key properties of tert-butyl N-[2-[4-(2-hydroxy-2-phenylethoxy)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate?
tert-butyl N-[2-[4-(2-hydroxy-2-phenylethoxy)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate has a molecular weight of 527.62 g/mol, XLogP of 5.59, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(2-hydroxy-2-phenylethoxy)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate is sourced from PubChem (CID 59563789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).