tert-butyl N-[2-[(8-cyclopropyl-7-morpholin-4-ylisoquinoline-3-carbonyl)amino]-4-thiophen-2-ylphenyl]carbamate

C32H34N4O4S — CID 90129673

IUPACtert-butyl N-[2-[(8-cyclopropyl-7-morpholin-4-ylisoquinoline-3-carbonyl)amino]-4-thiophen-2-ylphenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1NC(=O)c1cc2ccc(N3CCOCC3)c(C3CC3)c2cn1
InChIInChI=1S/C32H34N4O4S/c1-32(2,3)40-31(38)35-24-10-8-22(28-5-4-16-41-28)18-25(24)34-30(37)26-17-21-9-11-27(36-12-14-39-15-13-36)29(20-6-7-20)23(21)19-33-26/h4-5,8-11,16-20H,6-7,12-15H2,1-3H3,(H,34,37)(H,35,38)
InChIKeyOSZLLIAHBYYBMD-UHFFFAOYSA-N
MW570.72 g/mol
LogP7.28
Rot. Bonds6

About tert-butyl N-[2-[(8-cyclopropyl-7-morpholin-4-ylisoquinoline-3-carbonyl)amino]-4-thiophen-2-ylphenyl]carbamate

tert-butyl N-[2-[(8-cyclopropyl-7-morpholin-4-ylisoquinoline-3-carbonyl)amino]-4-thiophen-2-ylphenyl]carbamate (PubChem CID 90129673) has the molecular formula C32H34N4O4S and a molecular weight of 570.72 g/mol. Its IUPAC name is tert-butyl N-[2-[(8-cyclopropyl-7-morpholin-4-ylisoquinoline-3-carbonyl)amino]-4-thiophen-2-ylphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(8-cyclopropyl-7-morpholin-4-ylisoquinoline-3-carbonyl)amino]-4-thiophen-2-ylphenyl]carbamate
PubChem CID90129673
Molecular FormulaC32H34N4O4S
Molecular Weight570.72 g/mol
Exact Mass570.23
IUPAC Nametert-butyl N-[2-[(8-cyclopropyl-7-morpholin-4-ylisoquinoline-3-carbonyl)amino]-4-thiophen-2-ylphenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1NC(=O)c1cc2ccc(N3CCOCC3)c(C3CC3)c2cn1
InChIInChI=1S/C32H34N4O4S/c1-32(2,3)40-31(38)35-24-10-8-22(28-5-4-16-41-28)18-25(24)34-30(37)26-17-21-9-11-27(36-12-14-39-15-13-36)29(20-6-7-20)23(21)19-33-26/h4-5,8-11,16-20H,6-7,12-15H2,1-3H3,(H,34,37)(H,35,38)
InChIKeyOSZLLIAHBYYBMD-UHFFFAOYSA-N
XLogP7.28
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.72
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(8-cyclopropyl-7-morpholin-4-ylisoquinoline-3-carbonyl)amino]-4-thiophen-2-ylphenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(8-cyclopropyl-7-morpholin-4-ylisoquinoline-3-carbonyl)amino]-4-thiophen-2-ylphenyl]carbamate (CID 90129673) is tert-butyl N-[2-[(8-cyclopropyl-7-morpholin-4-ylisoquinoline-3-carbonyl)amino]-4-thiophen-2-ylphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(8-cyclopropyl-7-morpholin-4-ylisoquinoline-3-carbonyl)amino]-4-thiophen-2-ylphenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(8-cyclopropyl-7-morpholin-4-ylisoquinoline-3-carbonyl)amino]-4-thiophen-2-ylphenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1NC(=O)c1cc2ccc(N3CCOCC3)c(C3CC3)c2cn1.
What is the InChIKey of tert-butyl N-[2-[(8-cyclopropyl-7-morpholin-4-ylisoquinoline-3-carbonyl)amino]-4-thiophen-2-ylphenyl]carbamate?
The InChIKey is OSZLLIAHBYYBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O4S/c1-32(2,3)40-31(38)35-24-10-8-22(28-5-4-16-41-28)18-25(24)34-30(37)26-17-21-9-11-27(36-12-14-39-15-13-36)29(20-6-7-20)23(21)19-33-26/h4-5,8-11,16-20H,6-7,12-15H2,1-3H3,(H,34,37)(H,35,38).
What are the key properties of tert-butyl N-[2-[(8-cyclopropyl-7-morpholin-4-ylisoquinoline-3-carbonyl)amino]-4-thiophen-2-ylphenyl]carbamate?
tert-butyl N-[2-[(8-cyclopropyl-7-morpholin-4-ylisoquinoline-3-carbonyl)amino]-4-thiophen-2-ylphenyl]carbamate has a molecular weight of 570.72 g/mol, XLogP of 7.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(8-cyclopropyl-7-morpholin-4-ylisoquinoline-3-carbonyl)amino]-4-thiophen-2-ylphenyl]carbamate is sourced from PubChem (CID 90129673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).