tert-butyl N-[[1-(3-chlorophenyl)-4-[cyclopropylmethyl-(5-phenylpyridine-3-carbonyl)amino]cyclohexyl]methyl]carbamate

C34H40ClN3O3 — CID 70295633

IUPACtert-butyl N-[[1-(3-chlorophenyl)-4-[cyclopropylmethyl-(5-phenylpyridine-3-carbonyl)amino]cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(c2cccc(Cl)c2)CCC(N(CC2CC2)C(=O)c2cncc(-c3ccccc3)c2)CC1
InChIInChI=1S/C34H40ClN3O3/c1-33(2,3)41-32(40)37-23-34(28-10-7-11-29(35)19-28)16-14-30(15-17-34)38(22-24-12-13-24)31(39)27-18-26(20-36-21-27)25-8-5-4-6-9-25/h4-11,18-21,24,30H,12-17,22-23H2,1-3H3,(H,37,40)
InChIKeyQIEVHXAUKXEUMX-UHFFFAOYSA-N
MW574.17 g/mol
LogP7.66
Rot. Bonds8

About tert-butyl N-[[1-(3-chlorophenyl)-4-[cyclopropylmethyl-(5-phenylpyridine-3-carbonyl)amino]cyclohexyl]methyl]carbamate

tert-butyl N-[[1-(3-chlorophenyl)-4-[cyclopropylmethyl-(5-phenylpyridine-3-carbonyl)amino]cyclohexyl]methyl]carbamate (PubChem CID 70295633) has the molecular formula C34H40ClN3O3 and a molecular weight of 574.17 g/mol. Its IUPAC name is tert-butyl N-[[1-(3-chlorophenyl)-4-[cyclopropylmethyl-(5-phenylpyridine-3-carbonyl)amino]cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(3-chlorophenyl)-4-[cyclopropylmethyl-(5-phenylpyridine-3-carbonyl)amino]cyclohexyl]methyl]carbamate
PubChem CID70295633
Molecular FormulaC34H40ClN3O3
Molecular Weight574.17 g/mol
Exact Mass573.28
IUPAC Nametert-butyl N-[[1-(3-chlorophenyl)-4-[cyclopropylmethyl-(5-phenylpyridine-3-carbonyl)amino]cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(c2cccc(Cl)c2)CCC(N(CC2CC2)C(=O)c2cncc(-c3ccccc3)c2)CC1
InChIInChI=1S/C34H40ClN3O3/c1-33(2,3)41-32(40)37-23-34(28-10-7-11-29(35)19-28)16-14-30(15-17-34)38(22-24-12-13-24)31(39)27-18-26(20-36-21-27)25-8-5-4-6-9-25/h4-11,18-21,24,30H,12-17,22-23H2,1-3H3,(H,37,40)
InChIKeyQIEVHXAUKXEUMX-UHFFFAOYSA-N
XLogP7.66
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 ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[[1-(3-chlorophenyl)-4-[cyclopropylmethyl-(5-phenylpyridine-3-carbonyl)amino]cyclohexyl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(3-chlorophenyl)-[4-[cyclopropylmethyl-(5-phenylpyridine-3-carbonyl)amino]cyclohexyl]methyl]carbamate
CID 71184366
N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-[2-(methylamino)-2-oxoethyl]-5-phenylpyridine-3-carboxamide;hydrochloride
CID 71184537
tert-butyl N-[[4-[acetyl(2-phenylethyl)amino]-1-(3-chlorophenyl)cyclohexyl]methyl]carbamate
CID 69089601
tert-butyl N-[[1-(3-chlorophenyl)cyclohexyl]methyl]carbamate
CID 70298157
tert-butyl N-[[1-(3-chlorophenyl)-4-(3-chloropropanoylamino)cyclohexyl]methyl]carbamate
CID 89367785
[4-(3-chlorophenyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl] methanesulfonate
CID 87668985
6-acetamido-N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(cyclopropylmethyl)pyridine-3-carboxamide;hydrochloride
CID 71184425
tert-butyl N-[[4-(3-acetamido-6-oxopyridazin-1-yl)-1-(3-chlorophenyl)cyclohexyl]methyl]carbamate
CID 69044890
tert-butyl N-[[1-(3-chloro-5-pyridin-3-yl-2-pyridinyl)cyclopropyl]methyl]carbamate
CID 163404581
tert-butyl N-[2-[[N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884190
bis(N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(cyclopropylmethyl)pyridazine-3-carboxamide);bis(N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(2-phenoxyethyl)pyridazine-3-carboxamide)
CID 157198100
methyl 3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopropyl]benzoate
CID 166172399

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(3-chlorophenyl)-4-[cyclopropylmethyl-(5-phenylpyridine-3-carbonyl)amino]cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-(3-chlorophenyl)-4-[cyclopropylmethyl-(5-phenylpyridine-3-carbonyl)amino]cyclohexyl]methyl]carbamate (CID 70295633) is tert-butyl N-[[1-(3-chlorophenyl)-4-[cyclopropylmethyl-(5-phenylpyridine-3-carbonyl)amino]cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-(3-chlorophenyl)-4-[cyclopropylmethyl-(5-phenylpyridine-3-carbonyl)amino]cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-(3-chlorophenyl)-4-[cyclopropylmethyl-(5-phenylpyridine-3-carbonyl)amino]cyclohexyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1(c2cccc(Cl)c2)CCC(N(CC2CC2)C(=O)c2cncc(-c3ccccc3)c2)CC1.
What is the InChIKey of tert-butyl N-[[1-(3-chlorophenyl)-4-[cyclopropylmethyl-(5-phenylpyridine-3-carbonyl)amino]cyclohexyl]methyl]carbamate?
The InChIKey is QIEVHXAUKXEUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40ClN3O3/c1-33(2,3)41-32(40)37-23-34(28-10-7-11-29(35)19-28)16-14-30(15-17-34)38(22-24-12-13-24)31(39)27-18-26(20-36-21-27)25-8-5-4-6-9-25/h4-11,18-21,24,30H,12-17,22-23H2,1-3H3,(H,37,40).
What are the key properties of tert-butyl N-[[1-(3-chlorophenyl)-4-[cyclopropylmethyl-(5-phenylpyridine-3-carbonyl)amino]cyclohexyl]methyl]carbamate?
tert-butyl N-[[1-(3-chlorophenyl)-4-[cyclopropylmethyl-(5-phenylpyridine-3-carbonyl)amino]cyclohexyl]methyl]carbamate has a molecular weight of 574.17 g/mol, XLogP of 7.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(3-chlorophenyl)-4-[cyclopropylmethyl-(5-phenylpyridine-3-carbonyl)amino]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 70295633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).