tert-butyl 4-[(2S)-4-(3-chloro-5-isocyano-2-pyridinyl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate

C22H32ClN5O2 — CID 59772567

IUPACtert-butyl 4-[(2S)-4-(3-chloro-5-isocyano-2-pyridinyl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate
SMILES[C-]#[N+]c1cnc(N2CCN(C3CCN(C(=O)OC(C)(C)C)CC3)[C@@H](CC)C2)c(Cl)c1
InChIInChI=1S/C22H32ClN5O2/c1-6-17-15-27(20-19(23)13-16(24-5)14-25-20)11-12-28(17)18-7-9-26(10-8-18)21(29)30-22(2,3)4/h13-14,17-18H,6-12,15H2,1-4H3/t17-/m0/s1
InChIKeyIKYBITPPQHIBPN-KRWDZBQOSA-N
MW433.98 g/mol
LogP4.59
Rot. Bonds3

About tert-butyl 4-[(2S)-4-(3-chloro-5-isocyano-2-pyridinyl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[(2S)-4-(3-chloro-5-isocyano-2-pyridinyl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate (PubChem CID 59772567) has the molecular formula C22H32ClN5O2 and a molecular weight of 433.98 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-4-(3-chloro-5-isocyano-2-pyridinyl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2S)-4-(3-chloro-5-isocyano-2-pyridinyl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate
PubChem CID59772567
Molecular FormulaC22H32ClN5O2
Molecular Weight433.98 g/mol
Exact Mass433.22
IUPAC Nametert-butyl 4-[(2S)-4-(3-chloro-5-isocyano-2-pyridinyl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate
SMILES[C-]#[N+]c1cnc(N2CCN(C3CCN(C(=O)OC(C)(C)C)CC3)[C@@H](CC)C2)c(Cl)c1
InChIInChI=1S/C22H32ClN5O2/c1-6-17-15-27(20-19(23)13-16(24-5)14-25-20)11-12-28(17)18-7-9-26(10-8-18)21(29)30-22(2,3)4/h13-14,17-18H,6-12,15H2,1-4H3/t17-/m0/s1
InChIKeyIKYBITPPQHIBPN-KRWDZBQOSA-N
XLogP4.59
TPSA53.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.98
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze tert-butyl 4-[(2S)-4-(3-chloro-5-isocyano-2-pyridinyl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[5-[2-(5-Chloro-3-pyridinyl)ethynyl]-2-pyridinyl]-6,6-dimethyl-1,3-oxazinan-2-one
CID 58464070
[1-(5-Isocyano-2-pyridinyl)piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate
CID 122198057
tert-Butyl 4-(3-aminopyridin-2-yl)piperazine-1-carboxylate
CID 2756375
tert-Butyl 4-(5-aminopyridin-2-yl)piperazine-1-carboxylate
CID 17999304
2-[(5-Chloro-2-pyridinyl)-methylamino]-1-(4-pyrazin-2-ylpiperazin-1-yl)ethanone
CID 56812401
Tert-butyl (s)-4-(7-chloro-6-fluoro-1-(2-isopropyl-4-methylpyridin-3-yl)-2-oxo-1,2-dihydropyrido[2,3-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 135379105
Tert-butyl 4-(5-amino-3-chloropyridin-2-yl)piperazine-1-carboxylate
CID 68536999
tert-butyl 4-[3-chloro-5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]piperazine-1-carboxylate
CID 87622220
tert-butyl N-[2-[(3,5-dichloro-2-pyridinyl)amino]-5-fluorophenyl]-N-ethylcarbamate
CID 162404806
Tert-Butyl 4-(3-(Isopropylamino)Pyridin-2-Yl)Piperazine-1-Carboxylate
CID 10448702
1-[1,1-Dimethylethoxycarbonyl]-4-[N-methyl-N-(3-(1,1-dimethylpropyl amino)-2-pyridinyl)amino]piperidine
CID 10762096
4-(3-Chloro-5-methylpyridin-2-yl)piperazine-1-carboxylic acid tert-butyl ester
CID 67380919

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S)-4-(3-chloro-5-isocyano-2-pyridinyl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2S)-4-(3-chloro-5-isocyano-2-pyridinyl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate (CID 59772567) is tert-butyl 4-[(2S)-4-(3-chloro-5-isocyano-2-pyridinyl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2S)-4-(3-chloro-5-isocyano-2-pyridinyl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2S)-4-(3-chloro-5-isocyano-2-pyridinyl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate is [C-]#[N+]c1cnc(N2CCN(C3CCN(C(=O)OC(C)(C)C)CC3)[C@@H](CC)C2)c(Cl)c1.
What is the InChIKey of tert-butyl 4-[(2S)-4-(3-chloro-5-isocyano-2-pyridinyl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate?
The InChIKey is IKYBITPPQHIBPN-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H32ClN5O2/c1-6-17-15-27(20-19(23)13-16(24-5)14-25-20)11-12-28(17)18-7-9-26(10-8-18)21(29)30-22(2,3)4/h13-14,17-18H,6-12,15H2,1-4H3/t17-/m0/s1.
What are the key properties of tert-butyl 4-[(2S)-4-(3-chloro-5-isocyano-2-pyridinyl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[(2S)-4-(3-chloro-5-isocyano-2-pyridinyl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate has a molecular weight of 433.98 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S)-4-(3-chloro-5-isocyano-2-pyridinyl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 59772567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).