[(3S)-1-[2-cyano-6-(3,3-dimethylpyrrolidin-1-yl)-6-methylhept-4-ynoyl]piperidin-3-yl] N-[(1R)-2-[4-(trifluoromethyl)phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate

C40H54BF3N4O5 — CID 174151139

IUPAC[(3S)-1-[2-cyano-6-(3,3-dimethylpyrrolidin-1-yl)-6-methylhept-4-ynoyl]piperidin-3-yl] N-[(1R)-2-[4-(trifluoromethyl)phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate
SMILESCC1(C)CCN(C(C)(C)C#CCC(C#N)C(=O)N2CCC[C@H](OC(=O)N[C@@H](Cc3ccc(C(F)(F)F)cc3)B3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)C2)C1
InChIInChI=1S/C40H54BF3N4O5/c1-36(2)17-19-48(25-36)37(3,4)16-8-10-27(23-45)34(49)47-18-9-11-30(24-47)51-35(50)46-33(20-26-12-14-28(15-13-26)40(42,43)44)41-52-32-22-29-21-31(38(29,5)6)39(32,7)53-41/h12-15,27,29-33H,9-11,17-22,24-25H2,1-7H3,(H,46,50)/t27?,29-,30-,31-,32+,33-,39-/m0/s1
InChIKeyBWDWPYMSSPLZNF-YJIWPKNHSA-N
MW738.70 g/mol
LogP6.64
Rot. Bonds8

About [(3S)-1-[2-cyano-6-(3,3-dimethylpyrrolidin-1-yl)-6-methylhept-4-ynoyl]piperidin-3-yl] N-[(1R)-2-[4-(trifluoromethyl)phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate

[(3S)-1-[2-cyano-6-(3,3-dimethylpyrrolidin-1-yl)-6-methylhept-4-ynoyl]piperidin-3-yl] N-[(1R)-2-[4-(trifluoromethyl)phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate (PubChem CID 174151139) has the molecular formula C40H54BF3N4O5 and a molecular weight of 738.70 g/mol. Its IUPAC name is [(3S)-1-[2-cyano-6-(3,3-dimethylpyrrolidin-1-yl)-6-methylhept-4-ynoyl]piperidin-3-yl] N-[(1R)-2-[4-(trifluoromethyl)phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate.

Molecular Properties

Compound Name[(3S)-1-[2-cyano-6-(3,3-dimethylpyrrolidin-1-yl)-6-methylhept-4-ynoyl]piperidin-3-yl] N-[(1R)-2-[4-(trifluoromethyl)phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate
PubChem CID174151139
Molecular FormulaC40H54BF3N4O5
Molecular Weight738.70 g/mol
Exact Mass738.41
IUPAC Name[(3S)-1-[2-cyano-6-(3,3-dimethylpyrrolidin-1-yl)-6-methylhept-4-ynoyl]piperidin-3-yl] N-[(1R)-2-[4-(trifluoromethyl)phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate
SMILESCC1(C)CCN(C(C)(C)C#CCC(C#N)C(=O)N2CCC[C@H](OC(=O)N[C@@H](Cc3ccc(C(F)(F)F)cc3)B3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)C2)C1
InChIInChI=1S/C40H54BF3N4O5/c1-36(2)17-19-48(25-36)37(3,4)16-8-10-27(23-45)34(49)47-18-9-11-30(24-47)51-35(50)46-33(20-26-12-14-28(15-13-26)40(42,43)44)41-52-32-22-29-21-31(38(29,5)6)39(32,7)53-41/h12-15,27,29-33H,9-11,17-22,24-25H2,1-7H3,(H,46,50)/t27?,29-,30-,31-,32+,33-,39-/m0/s1
InChIKeyBWDWPYMSSPLZNF-YJIWPKNHSA-N
XLogP6.64
TPSA104.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.70
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[2-cyano-6-(3,3-dimethylpyrrolidin-1-yl)-6-methylhept-4-ynoyl]piperidin-3-yl] N-[(1R)-2-[4-(trifluoromethyl)phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate?
The IUPAC name of [(3S)-1-[2-cyano-6-(3,3-dimethylpyrrolidin-1-yl)-6-methylhept-4-ynoyl]piperidin-3-yl] N-[(1R)-2-[4-(trifluoromethyl)phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate (CID 174151139) is [(3S)-1-[2-cyano-6-(3,3-dimethylpyrrolidin-1-yl)-6-methylhept-4-ynoyl]piperidin-3-yl] N-[(1R)-2-[4-(trifluoromethyl)phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate.
What is the SMILES notation for [(3S)-1-[2-cyano-6-(3,3-dimethylpyrrolidin-1-yl)-6-methylhept-4-ynoyl]piperidin-3-yl] N-[(1R)-2-[4-(trifluoromethyl)phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate?
The canonical SMILES for [(3S)-1-[2-cyano-6-(3,3-dimethylpyrrolidin-1-yl)-6-methylhept-4-ynoyl]piperidin-3-yl] N-[(1R)-2-[4-(trifluoromethyl)phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate is CC1(C)CCN(C(C)(C)C#CCC(C#N)C(=O)N2CCC[C@H](OC(=O)N[C@@H](Cc3ccc(C(F)(F)F)cc3)B3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)C2)C1.
What is the InChIKey of [(3S)-1-[2-cyano-6-(3,3-dimethylpyrrolidin-1-yl)-6-methylhept-4-ynoyl]piperidin-3-yl] N-[(1R)-2-[4-(trifluoromethyl)phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate?
The InChIKey is BWDWPYMSSPLZNF-YJIWPKNHSA-N. The full InChI is InChI=1S/C40H54BF3N4O5/c1-36(2)17-19-48(25-36)37(3,4)16-8-10-27(23-45)34(49)47-18-9-11-30(24-47)51-35(50)46-33(20-26-12-14-28(15-13-26)40(42,43)44)41-52-32-22-29-21-31(38(29,5)6)39(32,7)53-41/h12-15,27,29-33H,9-11,17-22,24-25H2,1-7H3,(H,46,50)/t27?,29-,30-,31-,32+,33-,39-/m0/s1.
What are the key properties of [(3S)-1-[2-cyano-6-(3,3-dimethylpyrrolidin-1-yl)-6-methylhept-4-ynoyl]piperidin-3-yl] N-[(1R)-2-[4-(trifluoromethyl)phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate?
[(3S)-1-[2-cyano-6-(3,3-dimethylpyrrolidin-1-yl)-6-methylhept-4-ynoyl]piperidin-3-yl] N-[(1R)-2-[4-(trifluoromethyl)phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate has a molecular weight of 738.70 g/mol, XLogP of 6.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[2-cyano-6-(3,3-dimethylpyrrolidin-1-yl)-6-methylhept-4-ynoyl]piperidin-3-yl] N-[(1R)-2-[4-(trifluoromethyl)phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate is sourced from PubChem (CID 174151139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).