tert-butyl (2S)-4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-methoxycarbonyl-2-pyridinyl]-2-methylpiperazine-1-carboxylate

C29H40N4O4 — CID 58229610

IUPACtert-butyl (2S)-4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-methoxycarbonyl-2-pyridinyl]-2-methylpiperazine-1-carboxylate
SMILESCOC(=O)c1cc(-c2ccnc(CC3CCCCC3)c2)nc(N2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)c1
InChIInChI=1S/C29H40N4O4/c1-20-19-32(13-14-33(20)28(35)37-29(2,3)4)26-18-23(27(34)36-5)17-25(31-26)22-11-12-30-24(16-22)15-21-9-7-6-8-10-21/h11-12,16-18,20-21H,6-10,13-15,19H2,1-5H3/t20-/m0/s1
InChIKeyQVYRDMWZNOXKBD-FQEVSTJZSA-N
MW508.66 g/mol
LogP5.50
Rot. Bonds5

About tert-butyl (2S)-4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-methoxycarbonyl-2-pyridinyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2S)-4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-methoxycarbonyl-2-pyridinyl]-2-methylpiperazine-1-carboxylate (PubChem CID 58229610) has the molecular formula C29H40N4O4 and a molecular weight of 508.66 g/mol. Its IUPAC name is tert-butyl (2S)-4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-methoxycarbonyl-2-pyridinyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-methoxycarbonyl-2-pyridinyl]-2-methylpiperazine-1-carboxylate
PubChem CID58229610
Molecular FormulaC29H40N4O4
Molecular Weight508.66 g/mol
Exact Mass508.30
IUPAC Nametert-butyl (2S)-4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-methoxycarbonyl-2-pyridinyl]-2-methylpiperazine-1-carboxylate
SMILESCOC(=O)c1cc(-c2ccnc(CC3CCCCC3)c2)nc(N2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)c1
InChIInChI=1S/C29H40N4O4/c1-20-19-32(13-14-33(20)28(35)37-29(2,3)4)26-18-23(27(34)36-5)17-25(31-26)22-11-12-30-24(16-22)15-21-9-7-6-8-10-21/h11-12,16-18,20-21H,6-10,13-15,19H2,1-5H3/t20-/m0/s1
InChIKeyQVYRDMWZNOXKBD-FQEVSTJZSA-N
XLogP5.50
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S)-4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-methoxycarbonyl-2-pyridinyl]-2-methylpiperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

5-Cyano-2-phenyl-6-[4-(2-pyridinyl)-1-piperazinyl]-3-pyridinecarboxylic acid ethyl ester
CID 1489435
ethyl 2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-5-phenyl-1H-pyrrole-3-carboxylate
CID 12005407
1-methyl-1-(1-oxospiro[4H-pyrano[4,3-c]pyridine-3,4'-cyclohexane]-1'-yl)-3-(5-phenylpyrazin-2-yl)urea
CID 70683240
ethyl 2-methyl-5-(4-methylphenyl)-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1H-pyrrole-3-carboxylate
CID 12004856
[1-(4-Methoxycarbonyl-2-pyridinyl)piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate
CID 89487409
[1-(4-Methoxycarbonyl-2-pyridinyl)piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate
CID 89487681
3-(8-Carbamoyl-5,6,7,8-tetrahydro-[1,8]naphthyridin-3-yl)-isonicotinic acid methyl ester
CID 117667318
(M)-2-[4-[(2S,5R)-2,5-Dimethyl-4-prop-2-enoyl-piperazin-1-yl]-6-fluoro-1-(2-isopropyl-4-methyl-3-pyridyl)-2-oxo-pyrido[2,3-a]pyrimidin-7-yl]benzoic acid
CID 153292762
3,3-dimethyl-8-propan-2-yl-6-[(3R)-3-propan-2-yl-4-(2-pyridin-3-ylacetyl)piperazin-1-yl]-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
CID 90282996
(4-Methoxycarbonylphenyl)methyl 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 16283709
Methyl 4-benzyl-6-[(4-methylpiperazin-1-yl)methyl]-2-pyridin-2-ylpyrimidine-5-carboxylate
CID 137643850
5,11-Dihydro-11-ethyl-5-methyl-8-[2-(4-carbomethoxyphenyl)ethyl]-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one
CID 15956327

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-methoxycarbonyl-2-pyridinyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-methoxycarbonyl-2-pyridinyl]-2-methylpiperazine-1-carboxylate (CID 58229610) is tert-butyl (2S)-4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-methoxycarbonyl-2-pyridinyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-methoxycarbonyl-2-pyridinyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-methoxycarbonyl-2-pyridinyl]-2-methylpiperazine-1-carboxylate is COC(=O)c1cc(-c2ccnc(CC3CCCCC3)c2)nc(N2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)c1.
What is the InChIKey of tert-butyl (2S)-4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-methoxycarbonyl-2-pyridinyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is QVYRDMWZNOXKBD-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H40N4O4/c1-20-19-32(13-14-33(20)28(35)37-29(2,3)4)26-18-23(27(34)36-5)17-25(31-26)22-11-12-30-24(16-22)15-21-9-7-6-8-10-21/h11-12,16-18,20-21H,6-10,13-15,19H2,1-5H3/t20-/m0/s1.
What are the key properties of tert-butyl (2S)-4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-methoxycarbonyl-2-pyridinyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2S)-4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-methoxycarbonyl-2-pyridinyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 508.66 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-methoxycarbonyl-2-pyridinyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 58229610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).