tert-butyl N-[3-[5-[[6-[(2S,6R)-6-(3-bromo-2-pyridinyl)-1-methylpiperidin-2-yl]-5-methyl-2-pyridinyl]methyl]-2-methyl-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3H-pyridin-3-yl]prop-2-ynyl]carbamate

C44H56BrN7O2 — CID 155453217

IUPACtert-butyl N-[3-[5-[[6-[(2S,6R)-6-(3-bromo-2-pyridinyl)-1-methylpiperidin-2-yl]-5-methyl-2-pyridinyl]methyl]-2-methyl-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3H-pyridin-3-yl]prop-2-ynyl]carbamate
SMILESCc1ccc(CC2=CC(C#CCNC(=O)OC(C)(C)C)C(C)([C@H]3CCC[C@@H](c4ncccc4C)N3C)N=C2)nc1[C@@H]1CCC[C@H](c2ncccc2Br)N1C
InChIInChI=1S/C44H56BrN7O2/c1-29-14-11-23-46-39(29)35-19-10-20-38(52(35)8)44(6)32(15-12-25-48-42(53)54-43(3,4)5)26-31(28-49-44)27-33-22-21-30(2)40(50-33)36-17-9-18-37(51(36)7)41-34(45)16-13-24-47-41/h11,13-14,16,21-24,26,28,32,35-38H,9-10,17-20,25,27H2,1-8H3,(H,48,53)/t32?,35-,36-,37+,38+,44?/m0/s1
InChIKeyLQFCWRGHJCUZBZ-DSCKUHIPSA-N
MW794.88 g/mol
LogP8.83
Rot. Bonds7

About tert-butyl N-[3-[5-[[6-[(2S,6R)-6-(3-bromo-2-pyridinyl)-1-methylpiperidin-2-yl]-5-methyl-2-pyridinyl]methyl]-2-methyl-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3H-pyridin-3-yl]prop-2-ynyl]carbamate

tert-butyl N-[3-[5-[[6-[(2S,6R)-6-(3-bromo-2-pyridinyl)-1-methylpiperidin-2-yl]-5-methyl-2-pyridinyl]methyl]-2-methyl-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3H-pyridin-3-yl]prop-2-ynyl]carbamate (PubChem CID 155453217) has the molecular formula C44H56BrN7O2 and a molecular weight of 794.88 g/mol. Its IUPAC name is tert-butyl N-[3-[5-[[6-[(2S,6R)-6-(3-bromo-2-pyridinyl)-1-methylpiperidin-2-yl]-5-methyl-2-pyridinyl]methyl]-2-methyl-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3H-pyridin-3-yl]prop-2-ynyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[5-[[6-[(2S,6R)-6-(3-bromo-2-pyridinyl)-1-methylpiperidin-2-yl]-5-methyl-2-pyridinyl]methyl]-2-methyl-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3H-pyridin-3-yl]prop-2-ynyl]carbamate
PubChem CID155453217
Molecular FormulaC44H56BrN7O2
Molecular Weight794.88 g/mol
Exact Mass793.37
IUPAC Nametert-butyl N-[3-[5-[[6-[(2S,6R)-6-(3-bromo-2-pyridinyl)-1-methylpiperidin-2-yl]-5-methyl-2-pyridinyl]methyl]-2-methyl-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3H-pyridin-3-yl]prop-2-ynyl]carbamate
SMILESCc1ccc(CC2=CC(C#CCNC(=O)OC(C)(C)C)C(C)([C@H]3CCC[C@@H](c4ncccc4C)N3C)N=C2)nc1[C@@H]1CCC[C@H](c2ncccc2Br)N1C
InChIInChI=1S/C44H56BrN7O2/c1-29-14-11-23-46-39(29)35-19-10-20-38(52(35)8)44(6)32(15-12-25-48-42(53)54-43(3,4)5)26-31(28-49-44)27-33-22-21-30(2)40(50-33)36-17-9-18-37(51(36)7)41-34(45)16-13-24-47-41/h11,13-14,16,21-24,26,28,32,35-38H,9-10,17-20,25,27H2,1-8H3,(H,48,53)/t32?,35-,36-,37+,38+,44?/m0/s1
InChIKeyLQFCWRGHJCUZBZ-DSCKUHIPSA-N
XLogP8.83
TPSA95.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.88
LogP ≤ 58.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[5-[[6-[(2S,6R)-6-(3-bromo-2-pyridinyl)-1-methylpiperidin-2-yl]-5-methyl-2-pyridinyl]methyl]-2-methyl-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3H-pyridin-3-yl]prop-2-ynyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[5-[[6-[(2S,6R)-6-(3-bromo-2-pyridinyl)-1-methylpiperidin-2-yl]-5-methyl-2-pyridinyl]methyl]-2-methyl-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3H-pyridin-3-yl]prop-2-ynyl]carbamate?
The IUPAC name of tert-butyl N-[3-[5-[[6-[(2S,6R)-6-(3-bromo-2-pyridinyl)-1-methylpiperidin-2-yl]-5-methyl-2-pyridinyl]methyl]-2-methyl-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3H-pyridin-3-yl]prop-2-ynyl]carbamate (CID 155453217) is tert-butyl N-[3-[5-[[6-[(2S,6R)-6-(3-bromo-2-pyridinyl)-1-methylpiperidin-2-yl]-5-methyl-2-pyridinyl]methyl]-2-methyl-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3H-pyridin-3-yl]prop-2-ynyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[5-[[6-[(2S,6R)-6-(3-bromo-2-pyridinyl)-1-methylpiperidin-2-yl]-5-methyl-2-pyridinyl]methyl]-2-methyl-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3H-pyridin-3-yl]prop-2-ynyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[5-[[6-[(2S,6R)-6-(3-bromo-2-pyridinyl)-1-methylpiperidin-2-yl]-5-methyl-2-pyridinyl]methyl]-2-methyl-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3H-pyridin-3-yl]prop-2-ynyl]carbamate is Cc1ccc(CC2=CC(C#CCNC(=O)OC(C)(C)C)C(C)([C@H]3CCC[C@@H](c4ncccc4C)N3C)N=C2)nc1[C@@H]1CCC[C@H](c2ncccc2Br)N1C.
What is the InChIKey of tert-butyl N-[3-[5-[[6-[(2S,6R)-6-(3-bromo-2-pyridinyl)-1-methylpiperidin-2-yl]-5-methyl-2-pyridinyl]methyl]-2-methyl-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3H-pyridin-3-yl]prop-2-ynyl]carbamate?
The InChIKey is LQFCWRGHJCUZBZ-DSCKUHIPSA-N. The full InChI is InChI=1S/C44H56BrN7O2/c1-29-14-11-23-46-39(29)35-19-10-20-38(52(35)8)44(6)32(15-12-25-48-42(53)54-43(3,4)5)26-31(28-49-44)27-33-22-21-30(2)40(50-33)36-17-9-18-37(51(36)7)41-34(45)16-13-24-47-41/h11,13-14,16,21-24,26,28,32,35-38H,9-10,17-20,25,27H2,1-8H3,(H,48,53)/t32?,35-,36-,37+,38+,44?/m0/s1.
What are the key properties of tert-butyl N-[3-[5-[[6-[(2S,6R)-6-(3-bromo-2-pyridinyl)-1-methylpiperidin-2-yl]-5-methyl-2-pyridinyl]methyl]-2-methyl-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3H-pyridin-3-yl]prop-2-ynyl]carbamate?
tert-butyl N-[3-[5-[[6-[(2S,6R)-6-(3-bromo-2-pyridinyl)-1-methylpiperidin-2-yl]-5-methyl-2-pyridinyl]methyl]-2-methyl-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3H-pyridin-3-yl]prop-2-ynyl]carbamate has a molecular weight of 794.88 g/mol, XLogP of 8.83, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[5-[[6-[(2S,6R)-6-(3-bromo-2-pyridinyl)-1-methylpiperidin-2-yl]-5-methyl-2-pyridinyl]methyl]-2-methyl-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3H-pyridin-3-yl]prop-2-ynyl]carbamate is sourced from PubChem (CID 155453217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).