tert-butyl N-[3-(3-methylphenyl)-3-(1-piperidin-4-ylindol-3-yl)propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate

C39H56N4O4 — CID 142579610

IUPACtert-butyl N-[3-(3-methylphenyl)-3-(1-piperidin-4-ylindol-3-yl)propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
SMILESCc1cccc(C(CCN(C(=O)OC(C)(C)C)C2CCC(NC(=O)OC(C)(C)C)CC2)c2cn(C3CCNCC3)c3ccccc23)c1
InChIInChI=1S/C39H56N4O4/c1-27-11-10-12-28(25-27)32(34-26-43(31-19-22-40-23-20-31)35-14-9-8-13-33(34)35)21-24-42(37(45)47-39(5,6)7)30-17-15-29(16-18-30)41-36(44)46-38(2,3)4/h8-14,25-26,29-32,40H,15-24H2,1-7H3,(H,41,44)
InChIKeyJRIBNFFBCHGGRC-UHFFFAOYSA-N
MW644.90 g/mol
LogP8.47
Rot. Bonds8

About tert-butyl N-[3-(3-methylphenyl)-3-(1-piperidin-4-ylindol-3-yl)propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate

tert-butyl N-[3-(3-methylphenyl)-3-(1-piperidin-4-ylindol-3-yl)propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate (PubChem CID 142579610) has the molecular formula C39H56N4O4 and a molecular weight of 644.90 g/mol. Its IUPAC name is tert-butyl N-[3-(3-methylphenyl)-3-(1-piperidin-4-ylindol-3-yl)propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3-methylphenyl)-3-(1-piperidin-4-ylindol-3-yl)propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
PubChem CID142579610
Molecular FormulaC39H56N4O4
Molecular Weight644.90 g/mol
Exact Mass644.43
IUPAC Nametert-butyl N-[3-(3-methylphenyl)-3-(1-piperidin-4-ylindol-3-yl)propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
SMILESCc1cccc(C(CCN(C(=O)OC(C)(C)C)C2CCC(NC(=O)OC(C)(C)C)CC2)c2cn(C3CCNCC3)c3ccccc23)c1
InChIInChI=1S/C39H56N4O4/c1-27-11-10-12-28(25-27)32(34-26-43(31-19-22-40-23-20-31)35-14-9-8-13-33(34)35)21-24-42(37(45)47-39(5,6)7)30-17-15-29(16-18-30)41-36(44)46-38(2,3)4/h8-14,25-26,29-32,40H,15-24H2,1-7H3,(H,41,44)
InChIKeyJRIBNFFBCHGGRC-UHFFFAOYSA-N
XLogP8.47
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.90
LogP ≤ 58.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-[1-(3-methylphenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxopropyl]indol-1-yl]piperidine-1-carboxylic acid
CID 166691535
N-[3-(1-cyclohexylindol-3-yl)-3-(3-methylphenyl)propyl]piperidin-4-amine;hydrochloride
CID 162459838
tert-butyl N-[2-(3-bromo-4-chlorophenyl)-2-phenylethyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 172604228
4-[[3-(1-cyclohexylindol-3-yl)-3-(3-methylphenyl)propyl]amino]piperidine-1-carboxamide;hydrochloride
CID 162459953
(2R)-2-(3-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetic acid
CID 125434622
(2S)-2-(3-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetic acid
CID 125434621
tert-butyl N-[4-[[3-[5-(aminomethyl)-1-(oxan-4-ylmethyl)indol-3-yl]-3-(3-methylphenyl)propyl]amino]cyclohexyl]carbamate
CID 142579324
tert-butyl N-[(3R)-1-[(1S)-2-amino-1-(3-methylphenyl)ethyl]pyrrolidin-3-yl]carbamate
CID 30734721
tert-butyl N-[1-[2-amino-1-(3-methylphenyl)ethyl]pyrrolidin-3-yl]carbamate
CID 44890970
tert-butyl N-[4-(3-methylanilino)cyclohexyl]carbamate
CID 103715317
tert-butyl 4-[2-[[3-(1-benzylindol-3-yl)-3-(3-methylphenyl)propyl]amino]ethyl]piperidine-1-carboxylate
CID 155124169
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18213950

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3-methylphenyl)-3-(1-piperidin-4-ylindol-3-yl)propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[3-(3-methylphenyl)-3-(1-piperidin-4-ylindol-3-yl)propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate (CID 142579610) is tert-butyl N-[3-(3-methylphenyl)-3-(1-piperidin-4-ylindol-3-yl)propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(3-methylphenyl)-3-(1-piperidin-4-ylindol-3-yl)propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(3-methylphenyl)-3-(1-piperidin-4-ylindol-3-yl)propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate is Cc1cccc(C(CCN(C(=O)OC(C)(C)C)C2CCC(NC(=O)OC(C)(C)C)CC2)c2cn(C3CCNCC3)c3ccccc23)c1.
What is the InChIKey of tert-butyl N-[3-(3-methylphenyl)-3-(1-piperidin-4-ylindol-3-yl)propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate?
The InChIKey is JRIBNFFBCHGGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H56N4O4/c1-27-11-10-12-28(25-27)32(34-26-43(31-19-22-40-23-20-31)35-14-9-8-13-33(34)35)21-24-42(37(45)47-39(5,6)7)30-17-15-29(16-18-30)41-36(44)46-38(2,3)4/h8-14,25-26,29-32,40H,15-24H2,1-7H3,(H,41,44).
What are the key properties of tert-butyl N-[3-(3-methylphenyl)-3-(1-piperidin-4-ylindol-3-yl)propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate?
tert-butyl N-[3-(3-methylphenyl)-3-(1-piperidin-4-ylindol-3-yl)propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate has a molecular weight of 644.90 g/mol, XLogP of 8.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(3-methylphenyl)-3-(1-piperidin-4-ylindol-3-yl)propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate is sourced from PubChem (CID 142579610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).