tert-butyl N-[3-[2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3-pyridinyl]prop-2-ynyl]carbamate

C25H32N4O2 — CID 155453416

IUPACtert-butyl N-[3-[2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3-pyridinyl]prop-2-ynyl]carbamate
SMILESCc1cccnc1[C@@H]1CCC[C@H](c2ncccc2C#CCNC(=O)OC(C)(C)C)N1C
InChIInChI=1S/C25H32N4O2/c1-18-10-7-15-26-22(18)20-13-6-14-21(29(20)5)23-19(11-8-16-27-23)12-9-17-28-24(30)31-25(2,3)4/h7-8,10-11,15-16,20-21H,6,13-14,17H2,1-5H3,(H,28,30)/t20-,21+/m0/s1
InChIKeyBUNHXGHANSKBQH-LEWJYISDSA-N
MW420.56 g/mol
LogP4.56
Rot. Bonds3

About tert-butyl N-[3-[2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3-pyridinyl]prop-2-ynyl]carbamate

tert-butyl N-[3-[2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3-pyridinyl]prop-2-ynyl]carbamate (PubChem CID 155453416) has the molecular formula C25H32N4O2 and a molecular weight of 420.56 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3-pyridinyl]prop-2-ynyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3-pyridinyl]prop-2-ynyl]carbamate
PubChem CID155453416
Molecular FormulaC25H32N4O2
Molecular Weight420.56 g/mol
Exact Mass420.25
IUPAC Nametert-butyl N-[3-[2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3-pyridinyl]prop-2-ynyl]carbamate
SMILESCc1cccnc1[C@@H]1CCC[C@H](c2ncccc2C#CCNC(=O)OC(C)(C)C)N1C
InChIInChI=1S/C25H32N4O2/c1-18-10-7-15-26-22(18)20-13-6-14-21(29(20)5)23-19(11-8-16-27-23)12-9-17-28-24(30)31-25(2,3)4/h7-8,10-11,15-16,20-21H,6,13-14,17H2,1-5H3,(H,28,30)/t20-,21+/m0/s1
InChIKeyBUNHXGHANSKBQH-LEWJYISDSA-N
XLogP4.56
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3-pyridinyl]prop-2-ynyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[(2S,6R)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]ethyl]carbamate
CID 169204008
tert-butyl N-[[1-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]ethenylamino]methyl]carbamate
CID 155453348
ethyl 6-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]pyridine-2-carboxylate
CID 162531820
3-[2-[1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3-pyridinyl]propanamide
CID 155453338
2-[6-[1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-2-pyridinyl]acetamide
CID 162531904
tert-butyl N-[3-(2-aminophenyl)prop-2-ynyl]carbamate
CID 15431121
N-[1-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]ethenyl]propan-2-amine
CID 155453409
tert-butyl (6S)-2-[6-[methoxy(methyl)carbamoyl]-2-pyridinyl]-6-(3-methyl-2-pyridinyl)piperidine-1-carboxylate
CID 166909965
tert-butyl N-(3-quinolin-6-ylprop-2-ynyl)carbamate
CID 11687791
1-[2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]ethanone
CID 102539024
tert-butyl N-[3-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]carbamate
CID 139298433
2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-6-(2-pyridin-2-ylethyl)pyridine
CID 162531759

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3-pyridinyl]prop-2-ynyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3-pyridinyl]prop-2-ynyl]carbamate (CID 155453416) is tert-butyl N-[3-[2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3-pyridinyl]prop-2-ynyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3-pyridinyl]prop-2-ynyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3-pyridinyl]prop-2-ynyl]carbamate is Cc1cccnc1[C@@H]1CCC[C@H](c2ncccc2C#CCNC(=O)OC(C)(C)C)N1C.
What is the InChIKey of tert-butyl N-[3-[2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3-pyridinyl]prop-2-ynyl]carbamate?
The InChIKey is BUNHXGHANSKBQH-LEWJYISDSA-N. The full InChI is InChI=1S/C25H32N4O2/c1-18-10-7-15-26-22(18)20-13-6-14-21(29(20)5)23-19(11-8-16-27-23)12-9-17-28-24(30)31-25(2,3)4/h7-8,10-11,15-16,20-21H,6,13-14,17H2,1-5H3,(H,28,30)/t20-,21+/m0/s1.
What are the key properties of tert-butyl N-[3-[2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3-pyridinyl]prop-2-ynyl]carbamate?
tert-butyl N-[3-[2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3-pyridinyl]prop-2-ynyl]carbamate has a molecular weight of 420.56 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3-pyridinyl]prop-2-ynyl]carbamate is sourced from PubChem (CID 155453416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).