tert-butyl N-[(3-chlorophenyl)-[4-[cyclopropylmethyl-(5-phenylpyridine-3-carbonyl)amino]cyclohexyl]methyl]carbamate

C34H40ClN3O3 — CID 71184366

IUPACtert-butyl N-[(3-chlorophenyl)-[4-[cyclopropylmethyl-(5-phenylpyridine-3-carbonyl)amino]cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1cccc(Cl)c1)C1CCC(N(CC2CC2)C(=O)c2cncc(-c3ccccc3)c2)CC1
InChIInChI=1S/C34H40ClN3O3/c1-34(2,3)41-33(40)37-31(26-10-7-11-29(35)19-26)25-14-16-30(17-15-25)38(22-23-12-13-23)32(39)28-18-27(20-36-21-28)24-8-5-4-6-9-24/h4-11,18-21,23,25,30-31H,12-17,22H2,1-3H3,(H,37,40)
InChIKeyMSCABJHNPQMXGC-UHFFFAOYSA-N
MW574.17 g/mol
LogP8.08
Rot. Bonds8

About tert-butyl N-[(3-chlorophenyl)-[4-[cyclopropylmethyl-(5-phenylpyridine-3-carbonyl)amino]cyclohexyl]methyl]carbamate

tert-butyl N-[(3-chlorophenyl)-[4-[cyclopropylmethyl-(5-phenylpyridine-3-carbonyl)amino]cyclohexyl]methyl]carbamate (PubChem CID 71184366) has the molecular formula C34H40ClN3O3 and a molecular weight of 574.17 g/mol. Its IUPAC name is tert-butyl N-[(3-chlorophenyl)-[4-[cyclopropylmethyl-(5-phenylpyridine-3-carbonyl)amino]cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-chlorophenyl)-[4-[cyclopropylmethyl-(5-phenylpyridine-3-carbonyl)amino]cyclohexyl]methyl]carbamate
PubChem CID71184366
Molecular FormulaC34H40ClN3O3
Molecular Weight574.17 g/mol
Exact Mass573.28
IUPAC Nametert-butyl N-[(3-chlorophenyl)-[4-[cyclopropylmethyl-(5-phenylpyridine-3-carbonyl)amino]cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1cccc(Cl)c1)C1CCC(N(CC2CC2)C(=O)c2cncc(-c3ccccc3)c2)CC1
InChIInChI=1S/C34H40ClN3O3/c1-34(2,3)41-33(40)37-31(26-10-7-11-29(35)19-26)25-14-16-30(17-15-25)38(22-23-12-13-23)32(39)28-18-27(20-36-21-28)24-8-5-4-6-9-24/h4-11,18-21,23,25,30-31H,12-17,22H2,1-3H3,(H,37,40)
InChIKeyMSCABJHNPQMXGC-UHFFFAOYSA-N
XLogP8.08
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.17
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-chlorophenyl)-[4-[cyclopropylmethyl-(5-phenylpyridine-3-carbonyl)amino]cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[(3-chlorophenyl)-[4-[cyclopropylmethyl-(5-phenylpyridine-3-carbonyl)amino]cyclohexyl]methyl]carbamate (CID 71184366) is tert-butyl N-[(3-chlorophenyl)-[4-[cyclopropylmethyl-(5-phenylpyridine-3-carbonyl)amino]cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3-chlorophenyl)-[4-[cyclopropylmethyl-(5-phenylpyridine-3-carbonyl)amino]cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[(3-chlorophenyl)-[4-[cyclopropylmethyl-(5-phenylpyridine-3-carbonyl)amino]cyclohexyl]methyl]carbamate is CC(C)(C)OC(=O)NC(c1cccc(Cl)c1)C1CCC(N(CC2CC2)C(=O)c2cncc(-c3ccccc3)c2)CC1.
What is the InChIKey of tert-butyl N-[(3-chlorophenyl)-[4-[cyclopropylmethyl-(5-phenylpyridine-3-carbonyl)amino]cyclohexyl]methyl]carbamate?
The InChIKey is MSCABJHNPQMXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40ClN3O3/c1-34(2,3)41-33(40)37-31(26-10-7-11-29(35)19-26)25-14-16-30(17-15-25)38(22-23-12-13-23)32(39)28-18-27(20-36-21-28)24-8-5-4-6-9-24/h4-11,18-21,23,25,30-31H,12-17,22H2,1-3H3,(H,37,40).
What are the key properties of tert-butyl N-[(3-chlorophenyl)-[4-[cyclopropylmethyl-(5-phenylpyridine-3-carbonyl)amino]cyclohexyl]methyl]carbamate?
tert-butyl N-[(3-chlorophenyl)-[4-[cyclopropylmethyl-(5-phenylpyridine-3-carbonyl)amino]cyclohexyl]methyl]carbamate has a molecular weight of 574.17 g/mol, XLogP of 8.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3-chlorophenyl)-[4-[cyclopropylmethyl-(5-phenylpyridine-3-carbonyl)amino]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 71184366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).