tert-butyl N-[4-[[4-[4-[2-(4-chlorophenyl)acetyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate;ethane

C32H45ClN4O4 — CID 145470615

IUPACtert-butyl N-[4-[[4-[4-[2-(4-chlorophenyl)acetyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate;ethane
SMILESCC.CC(C)(C)OC(=O)Nc1cc(CN2CCC(C(=O)N3CCC(C(=O)Cc4ccc(Cl)cc4)CC3)CC2)ccn1
InChIInChI=1S/C30H39ClN4O4.C2H6/c1-30(2,3)39-29(38)33-27-19-22(8-13-32-27)20-34-14-9-24(10-15-34)28(37)35-16-11-23(12-17-35)26(36)18-21-4-6-25(31)7-5-21;1-2/h4-8,13,19,23-24H,9-12,14-18,20H2,1-3H3,(H,32,33,38);1-2H3
InChIKeyLWWGGHUMWDRTRL-UHFFFAOYSA-N
MW585.19 g/mol
LogP6.37
Rot. Bonds7

About tert-butyl N-[4-[[4-[4-[2-(4-chlorophenyl)acetyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate;ethane

tert-butyl N-[4-[[4-[4-[2-(4-chlorophenyl)acetyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate;ethane (PubChem CID 145470615) has the molecular formula C32H45ClN4O4 and a molecular weight of 585.19 g/mol. Its IUPAC name is tert-butyl N-[4-[[4-[4-[2-(4-chlorophenyl)acetyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[4-[[4-[4-[2-(4-chlorophenyl)acetyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate;ethane
PubChem CID145470615
Molecular FormulaC32H45ClN4O4
Molecular Weight585.19 g/mol
Exact Mass584.31
IUPAC Nametert-butyl N-[4-[[4-[4-[2-(4-chlorophenyl)acetyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate;ethane
SMILESCC.CC(C)(C)OC(=O)Nc1cc(CN2CCC(C(=O)N3CCC(C(=O)Cc4ccc(Cl)cc4)CC3)CC2)ccn1
InChIInChI=1S/C30H39ClN4O4.C2H6/c1-30(2,3)39-29(38)33-27-19-22(8-13-32-27)20-34-14-9-24(10-15-34)28(37)35-16-11-23(12-17-35)26(36)18-21-4-6-25(31)7-5-21;1-2/h4-8,13,19,23-24H,9-12,14-18,20H2,1-3H3,(H,32,33,38);1-2H3
InChIKeyLWWGGHUMWDRTRL-UHFFFAOYSA-N
XLogP6.37
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.19
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[4-[[4-[4-[2-(4-chlorophenyl)acetyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate;ethane with MolForge

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Related Compounds

tert-butyl N-[4-[[4-[4-(3,5-dichlorophenoxy)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate
CID 70827004
tert-butyl (3S)-3-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]piperidin-4-yl]oxypyrrolidine-1-carboxylate
CID 59506100
tert-butyl N-[4-[[4-[4-[2-(methanesulfonamido)-1-pyridin-2-ylethyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate
CID 71221910
tert-butyl N-[4-[[4-[4-[2-(3,4-difluorophenyl)imidazo[4,5-b]pyridin-3-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate
CID 70885042
tert-butyl N-[4-[(4-carbonochloridoyl-4-fluoropiperidin-1-yl)methyl]-2-pyridinyl]carbamate
CID 58793956
4-fluoro-1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]piperidine-4-carboxylate
CID 58793975
tert-butyl N-[4-[[4-[1-[[4-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate
CID 143953782
tert-butyl N-[4-[[4-[4-[(3,5-difluoro-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]methyl]-2-pyridinyl]carbamate
CID 89384571
1-(4-chlorophenyl)-2-[1-[1-[(2-methyl-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]ethanone
CID 70311595
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-C-(4-chlorophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]methanone
CID 21306782
tert-butyl N-[4-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]-2-oxoethyl]phenyl]carbamate
CID 46558468
tert-butyl N-[4-(2-hydroxyethyl)-2-pyridinyl]carbamate;ethane
CID 142453798

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[4-[4-[2-(4-chlorophenyl)acetyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate;ethane?
The IUPAC name of tert-butyl N-[4-[[4-[4-[2-(4-chlorophenyl)acetyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate;ethane (CID 145470615) is tert-butyl N-[4-[[4-[4-[2-(4-chlorophenyl)acetyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[4-[[4-[4-[2-(4-chlorophenyl)acetyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[4-[[4-[4-[2-(4-chlorophenyl)acetyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate;ethane is CC.CC(C)(C)OC(=O)Nc1cc(CN2CCC(C(=O)N3CCC(C(=O)Cc4ccc(Cl)cc4)CC3)CC2)ccn1.
What is the InChIKey of tert-butyl N-[4-[[4-[4-[2-(4-chlorophenyl)acetyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate;ethane?
The InChIKey is LWWGGHUMWDRTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39ClN4O4.C2H6/c1-30(2,3)39-29(38)33-27-19-22(8-13-32-27)20-34-14-9-24(10-15-34)28(37)35-16-11-23(12-17-35)26(36)18-21-4-6-25(31)7-5-21;1-2/h4-8,13,19,23-24H,9-12,14-18,20H2,1-3H3,(H,32,33,38);1-2H3.
What are the key properties of tert-butyl N-[4-[[4-[4-[2-(4-chlorophenyl)acetyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate;ethane?
tert-butyl N-[4-[[4-[4-[2-(4-chlorophenyl)acetyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate;ethane has a molecular weight of 585.19 g/mol, XLogP of 6.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[4-[4-[2-(4-chlorophenyl)acetyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate;ethane is sourced from PubChem (CID 145470615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).