tert-butyl N-[2-[[7-cyclopropyl-1-(2-morpholin-4-ylethyl)indazole-5-carbonyl]amino]-4-phenylphenyl]carbamate

C34H39N5O4 — CID 90129729

IUPACtert-butyl N-[2-[[7-cyclopropyl-1-(2-morpholin-4-ylethyl)indazole-5-carbonyl]amino]-4-phenylphenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccccc2)cc1NC(=O)c1cc(C2CC2)c2c(cnn2CCN2CCOCC2)c1
InChIInChI=1S/C34H39N5O4/c1-34(2,3)43-33(41)37-29-12-11-25(23-7-5-4-6-8-23)21-30(29)36-32(40)26-19-27-22-35-39(14-13-38-15-17-42-18-16-38)31(27)28(20-26)24-9-10-24/h4-8,11-12,19-22,24H,9-10,13-18H2,1-3H3,(H,36,40)(H,37,41)
InChIKeyNRZNLQPTWZNZIW-UHFFFAOYSA-N
MW581.72 g/mol
LogP6.51
Rot. Bonds8

About tert-butyl N-[2-[[7-cyclopropyl-1-(2-morpholin-4-ylethyl)indazole-5-carbonyl]amino]-4-phenylphenyl]carbamate

tert-butyl N-[2-[[7-cyclopropyl-1-(2-morpholin-4-ylethyl)indazole-5-carbonyl]amino]-4-phenylphenyl]carbamate (PubChem CID 90129729) has the molecular formula C34H39N5O4 and a molecular weight of 581.72 g/mol. Its IUPAC name is tert-butyl N-[2-[[7-cyclopropyl-1-(2-morpholin-4-ylethyl)indazole-5-carbonyl]amino]-4-phenylphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[7-cyclopropyl-1-(2-morpholin-4-ylethyl)indazole-5-carbonyl]amino]-4-phenylphenyl]carbamate
PubChem CID90129729
Molecular FormulaC34H39N5O4
Molecular Weight581.72 g/mol
Exact Mass581.30
IUPAC Nametert-butyl N-[2-[[7-cyclopropyl-1-(2-morpholin-4-ylethyl)indazole-5-carbonyl]amino]-4-phenylphenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccccc2)cc1NC(=O)c1cc(C2CC2)c2c(cnn2CCN2CCOCC2)c1
InChIInChI=1S/C34H39N5O4/c1-34(2,3)43-33(41)37-29-12-11-25(23-7-5-4-6-8-23)21-30(29)36-32(40)26-19-27-22-35-39(14-13-38-15-17-42-18-16-38)31(27)28(20-26)24-9-10-24/h4-8,11-12,19-22,24H,9-10,13-18H2,1-3H3,(H,36,40)(H,37,41)
InChIKeyNRZNLQPTWZNZIW-UHFFFAOYSA-N
XLogP6.51
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.72
LogP ≤ 56.51
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-[[7-cyclopropyl-1-(2-morpholin-4-ylethyl)indazole-5-carbonyl]amino]-4-phenylphenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[7-cyclopropyl-1-(2-morpholin-4-ylethyl)indazole-5-carbonyl]amino]-4-phenylphenyl]carbamate (CID 90129729) is tert-butyl N-[2-[[7-cyclopropyl-1-(2-morpholin-4-ylethyl)indazole-5-carbonyl]amino]-4-phenylphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[7-cyclopropyl-1-(2-morpholin-4-ylethyl)indazole-5-carbonyl]amino]-4-phenylphenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[7-cyclopropyl-1-(2-morpholin-4-ylethyl)indazole-5-carbonyl]amino]-4-phenylphenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2ccccc2)cc1NC(=O)c1cc(C2CC2)c2c(cnn2CCN2CCOCC2)c1.
What is the InChIKey of tert-butyl N-[2-[[7-cyclopropyl-1-(2-morpholin-4-ylethyl)indazole-5-carbonyl]amino]-4-phenylphenyl]carbamate?
The InChIKey is NRZNLQPTWZNZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O4/c1-34(2,3)43-33(41)37-29-12-11-25(23-7-5-4-6-8-23)21-30(29)36-32(40)26-19-27-22-35-39(14-13-38-15-17-42-18-16-38)31(27)28(20-26)24-9-10-24/h4-8,11-12,19-22,24H,9-10,13-18H2,1-3H3,(H,36,40)(H,37,41).
What are the key properties of tert-butyl N-[2-[[7-cyclopropyl-1-(2-morpholin-4-ylethyl)indazole-5-carbonyl]amino]-4-phenylphenyl]carbamate?
tert-butyl N-[2-[[7-cyclopropyl-1-(2-morpholin-4-ylethyl)indazole-5-carbonyl]amino]-4-phenylphenyl]carbamate has a molecular weight of 581.72 g/mol, XLogP of 6.51, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[7-cyclopropyl-1-(2-morpholin-4-ylethyl)indazole-5-carbonyl]amino]-4-phenylphenyl]carbamate is sourced from PubChem (CID 90129729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).