tert-butyl 4-[8-cyclopropyl-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]isoquinolin-7-yl]piperazine-1-carboxylate

C37H43N5O5S — CID 90129692

IUPACtert-butyl 4-[8-cyclopropyl-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]isoquinolin-7-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1NC(=O)c1cc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c(C3CC3)c2cn1
InChIInChI=1S/C37H43N5O5S/c1-36(2,3)46-34(44)40-27-13-11-25(31-8-7-19-48-31)21-28(27)39-33(43)29-20-24-12-14-30(32(23-9-10-23)26(24)22-38-29)41-15-17-42(18-16-41)35(45)47-37(4,5)6/h7-8,11-14,19-23H,9-10,15-18H2,1-6H3,(H,39,43)(H,40,44)
InChIKeyNUWYOVIMUHVXMY-UHFFFAOYSA-N
MW669.85 g/mol
LogP8.50
Rot. Bonds6

About tert-butyl 4-[8-cyclopropyl-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]isoquinolin-7-yl]piperazine-1-carboxylate

tert-butyl 4-[8-cyclopropyl-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]isoquinolin-7-yl]piperazine-1-carboxylate (PubChem CID 90129692) has the molecular formula C37H43N5O5S and a molecular weight of 669.85 g/mol. Its IUPAC name is tert-butyl 4-[8-cyclopropyl-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]isoquinolin-7-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[8-cyclopropyl-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]isoquinolin-7-yl]piperazine-1-carboxylate
PubChem CID90129692
Molecular FormulaC37H43N5O5S
Molecular Weight669.85 g/mol
Exact Mass669.30
IUPAC Nametert-butyl 4-[8-cyclopropyl-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]isoquinolin-7-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1NC(=O)c1cc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c(C3CC3)c2cn1
InChIInChI=1S/C37H43N5O5S/c1-36(2,3)46-34(44)40-27-13-11-25(31-8-7-19-48-31)21-28(27)39-33(43)29-20-24-12-14-30(32(23-9-10-23)26(24)22-38-29)41-15-17-42(18-16-41)35(45)47-37(4,5)6/h7-8,11-14,19-23H,9-10,15-18H2,1-6H3,(H,39,43)(H,40,44)
InChIKeyNUWYOVIMUHVXMY-UHFFFAOYSA-N
XLogP8.50
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.85
LogP ≤ 58.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Hdac1/2-IN-3
CID 130319550
N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-5-pyridin-4-ylthiophene-2-carboxamide
CID 56602149
N-(2-amino-5-thiophen-2-ylphenyl)-8-cyclopropyl-7-piperazin-1-ylquinoline-3-carboxamide
CID 76284329
Thiophene-2-carboxylic acid benzyl-(cyclohexylcarbamoyl-quinolin-6-yl-methyl)-amide
CID 3210612
N-(2-amino-5-thiophen-2-ylphenyl)-7-piperazin-1-ylisoquinoline-3-carboxamide
CID 130319551
6-[2-[[2-(pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]-3-[4-(trifluoromethyl)phenyl]phenyl]-2-(2-thiophen-3-ylacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 67771098
Tert-butyl 4-[3-[(2-amino-4-fluorophenyl)carbamoyl]-8-cyclopropylisoquinolin-7-yl]piperazine-1-carboxylate
CID 90318852
Tert-butyl 4-[6-[[4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate
CID 149092886
Tert-butyl 4-[2-methyl-4-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexylamino]benzoyl]piperazine-1-carboxylate
CID 169178149
tert-butyl N-[(3R)-1-[4-(3-fluoro-4-isocyanophenyl)-5-quinoxalin-6-ylthiophene-2-carbonyl]piperidin-3-yl]carbamate
CID 171735041
N-{2-[(2E)-3-(2-thienyl)-2-propenoyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}-2-pyridinecarboxamide
CID 42216394
N-[2-(4-thiophen-2-ylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide
CID 42591252

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[8-cyclopropyl-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]isoquinolin-7-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[8-cyclopropyl-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]isoquinolin-7-yl]piperazine-1-carboxylate (CID 90129692) is tert-butyl 4-[8-cyclopropyl-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]isoquinolin-7-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[8-cyclopropyl-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]isoquinolin-7-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[8-cyclopropyl-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]isoquinolin-7-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1NC(=O)c1cc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c(C3CC3)c2cn1.
What is the InChIKey of tert-butyl 4-[8-cyclopropyl-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]isoquinolin-7-yl]piperazine-1-carboxylate?
The InChIKey is NUWYOVIMUHVXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N5O5S/c1-36(2,3)46-34(44)40-27-13-11-25(31-8-7-19-48-31)21-28(27)39-33(43)29-20-24-12-14-30(32(23-9-10-23)26(24)22-38-29)41-15-17-42(18-16-41)35(45)47-37(4,5)6/h7-8,11-14,19-23H,9-10,15-18H2,1-6H3,(H,39,43)(H,40,44).
What are the key properties of tert-butyl 4-[8-cyclopropyl-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]isoquinolin-7-yl]piperazine-1-carboxylate?
tert-butyl 4-[8-cyclopropyl-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]isoquinolin-7-yl]piperazine-1-carboxylate has a molecular weight of 669.85 g/mol, XLogP of 8.50, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[8-cyclopropyl-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]isoquinolin-7-yl]piperazine-1-carboxylate is sourced from PubChem (CID 90129692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).