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

C39H56Cl2N10O2 — CID 157476139

IUPACtert-butyl 4-[(2S)-4-(3-chloro-5-isocyano-2-pyridinyl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate;(2S)-4-(3-chloro-5-isocyano-2-pyridinyl)-2-ethyl-1-piperidin-4-ylpiperazine
SMILES[C-]#[N+]c1cnc(N2CCN(C3CCN(C(=O)OC(C)(C)C)CC3)[C@@H](CC)C2)c(Cl)c1.[C-]#[N+]c1cnc(N2CCN(C3CCNCC3)[C@@H](CC)C2)c(Cl)c1
InChIInChI=1S/C22H32ClN5O2.C17H24ClN5/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;1-3-14-12-22(17-16(18)10-13(19-2)11-21-17)8-9-23(14)15-4-6-20-7-5-15/h13-14,17-18H,6-12,15H2,1-4H3;10-11,14-15,20H,3-9,12H2,1H3/t17-;14-/m00/s1
InChIKeyBVPOCENRGBBUQW-RHJCVVSCSA-N
MW767.85 g/mol
LogP7.52
Rot. Bonds6

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

tert-butyl 4-[(2S)-4-(3-chloro-5-isocyano-2-pyridinyl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate;(2S)-4-(3-chloro-5-isocyano-2-pyridinyl)-2-ethyl-1-piperidin-4-ylpiperazine (PubChem CID 157476139) has the molecular formula C39H56Cl2N10O2 and a molecular weight of 767.85 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-4-(3-chloro-5-isocyano-2-pyridinyl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate;(2S)-4-(3-chloro-5-isocyano-2-pyridinyl)-2-ethyl-1-piperidin-4-ylpiperazine.

Molecular Properties

Compound Nametert-butyl 4-[(2S)-4-(3-chloro-5-isocyano-2-pyridinyl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate;(2S)-4-(3-chloro-5-isocyano-2-pyridinyl)-2-ethyl-1-piperidin-4-ylpiperazine
PubChem CID157476139
Molecular FormulaC39H56Cl2N10O2
Molecular Weight767.85 g/mol
Exact Mass766.40
IUPAC Nametert-butyl 4-[(2S)-4-(3-chloro-5-isocyano-2-pyridinyl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate;(2S)-4-(3-chloro-5-isocyano-2-pyridinyl)-2-ethyl-1-piperidin-4-ylpiperazine
SMILES[C-]#[N+]c1cnc(N2CCN(C3CCN(C(=O)OC(C)(C)C)CC3)[C@@H](CC)C2)c(Cl)c1.[C-]#[N+]c1cnc(N2CCN(C3CCNCC3)[C@@H](CC)C2)c(Cl)c1
InChIInChI=1S/C22H32ClN5O2.C17H24ClN5/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;1-3-14-12-22(17-16(18)10-13(19-2)11-21-17)8-9-23(14)15-4-6-20-7-5-15/h13-14,17-18H,6-12,15H2,1-4H3;10-11,14-15,20H,3-9,12H2,1H3/t17-;14-/m00/s1
InChIKeyBVPOCENRGBBUQW-RHJCVVSCSA-N
XLogP7.52
TPSA89.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.85
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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;(2S)-4-(3-chloro-5-isocyano-2-pyridinyl)-2-ethyl-1-piperidin-4-ylpiperazine?
The IUPAC name of tert-butyl 4-[(2S)-4-(3-chloro-5-isocyano-2-pyridinyl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate;(2S)-4-(3-chloro-5-isocyano-2-pyridinyl)-2-ethyl-1-piperidin-4-ylpiperazine (CID 157476139) is tert-butyl 4-[(2S)-4-(3-chloro-5-isocyano-2-pyridinyl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate;(2S)-4-(3-chloro-5-isocyano-2-pyridinyl)-2-ethyl-1-piperidin-4-ylpiperazine.
What is the SMILES notation for tert-butyl 4-[(2S)-4-(3-chloro-5-isocyano-2-pyridinyl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate;(2S)-4-(3-chloro-5-isocyano-2-pyridinyl)-2-ethyl-1-piperidin-4-ylpiperazine?
The canonical SMILES for tert-butyl 4-[(2S)-4-(3-chloro-5-isocyano-2-pyridinyl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate;(2S)-4-(3-chloro-5-isocyano-2-pyridinyl)-2-ethyl-1-piperidin-4-ylpiperazine is [C-]#[N+]c1cnc(N2CCN(C3CCN(C(=O)OC(C)(C)C)CC3)[C@@H](CC)C2)c(Cl)c1.[C-]#[N+]c1cnc(N2CCN(C3CCNCC3)[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;(2S)-4-(3-chloro-5-isocyano-2-pyridinyl)-2-ethyl-1-piperidin-4-ylpiperazine?
The InChIKey is BVPOCENRGBBUQW-RHJCVVSCSA-N. The full InChI is InChI=1S/C22H32ClN5O2.C17H24ClN5/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;1-3-14-12-22(17-16(18)10-13(19-2)11-21-17)8-9-23(14)15-4-6-20-7-5-15/h13-14,17-18H,6-12,15H2,1-4H3;10-11,14-15,20H,3-9,12H2,1H3/t17-;14-/m00/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;(2S)-4-(3-chloro-5-isocyano-2-pyridinyl)-2-ethyl-1-piperidin-4-ylpiperazine?
tert-butyl 4-[(2S)-4-(3-chloro-5-isocyano-2-pyridinyl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate;(2S)-4-(3-chloro-5-isocyano-2-pyridinyl)-2-ethyl-1-piperidin-4-ylpiperazine has a molecular weight of 767.85 g/mol, XLogP of 7.52, 6 rotatable bonds, 1 hydrogen bond donors, and 9 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;(2S)-4-(3-chloro-5-isocyano-2-pyridinyl)-2-ethyl-1-piperidin-4-ylpiperazine is sourced from PubChem (CID 157476139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).