N-(1-adamantyl)-N-[[4-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]methyl]-2,2,2-trifluoroacetamide

C36H41F3N2O3 — CID 155125251

IUPACN-(1-adamantyl)-N-[[4-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]methyl]-2,2,2-trifluoroacetamide
SMILESC#CC(=O)N1[C@@H](CCCC)Cc2cc(OC)ccc2[C@@H]1c1ccc(CN(C(=O)C(F)(F)F)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C36H41F3N2O3/c1-4-6-7-29-17-28-18-30(44-3)12-13-31(28)33(41(29)32(42)5-2)27-10-8-23(9-11-27)22-40(34(43)36(37,38)39)35-19-24-14-25(20-35)16-26(15-24)21-35/h2,8-13,18,24-26,29,33H,4,6-7,14-17,19-22H2,1,3H3/t24?,25?,26?,29-,33-,35?/m0/s1
InChIKeyGQZITWAQHXUNSJ-CHTYSLLFSA-N
MW606.73 g/mol
LogP7.22
Rot. Bonds8

About N-(1-adamantyl)-N-[[4-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]methyl]-2,2,2-trifluoroacetamide

N-(1-adamantyl)-N-[[4-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]methyl]-2,2,2-trifluoroacetamide (PubChem CID 155125251) has the molecular formula C36H41F3N2O3 and a molecular weight of 606.73 g/mol. Its IUPAC name is N-(1-adamantyl)-N-[[4-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]methyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(1-adamantyl)-N-[[4-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]methyl]-2,2,2-trifluoroacetamide
PubChem CID155125251
Molecular FormulaC36H41F3N2O3
Molecular Weight606.73 g/mol
Exact Mass606.31
IUPAC NameN-(1-adamantyl)-N-[[4-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]methyl]-2,2,2-trifluoroacetamide
SMILESC#CC(=O)N1[C@@H](CCCC)Cc2cc(OC)ccc2[C@@H]1c1ccc(CN(C(=O)C(F)(F)F)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C36H41F3N2O3/c1-4-6-7-29-17-28-18-30(44-3)12-13-31(28)33(41(29)32(42)5-2)27-10-8-23(9-11-27)22-40(34(43)36(37,38)39)35-19-24-14-25(20-35)16-26(15-24)21-35/h2,8-13,18,24-26,29,33H,4,6-7,14-17,19-22H2,1,3H3/t24?,25?,26?,29-,33-,35?/m0/s1
InChIKeyGQZITWAQHXUNSJ-CHTYSLLFSA-N
XLogP7.22
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.73
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-N-[[4-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]methyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-(1-adamantyl)-N-[[4-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]methyl]-2,2,2-trifluoroacetamide (CID 155125251) is N-(1-adamantyl)-N-[[4-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]methyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(1-adamantyl)-N-[[4-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]methyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(1-adamantyl)-N-[[4-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]methyl]-2,2,2-trifluoroacetamide is C#CC(=O)N1[C@@H](CCCC)Cc2cc(OC)ccc2[C@@H]1c1ccc(CN(C(=O)C(F)(F)F)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of N-(1-adamantyl)-N-[[4-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]methyl]-2,2,2-trifluoroacetamide?
The InChIKey is GQZITWAQHXUNSJ-CHTYSLLFSA-N. The full InChI is InChI=1S/C36H41F3N2O3/c1-4-6-7-29-17-28-18-30(44-3)12-13-31(28)33(41(29)32(42)5-2)27-10-8-23(9-11-27)22-40(34(43)36(37,38)39)35-19-24-14-25(20-35)16-26(15-24)21-35/h2,8-13,18,24-26,29,33H,4,6-7,14-17,19-22H2,1,3H3/t24?,25?,26?,29-,33-,35?/m0/s1.
What are the key properties of N-(1-adamantyl)-N-[[4-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]methyl]-2,2,2-trifluoroacetamide?
N-(1-adamantyl)-N-[[4-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]methyl]-2,2,2-trifluoroacetamide has a molecular weight of 606.73 g/mol, XLogP of 7.22, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-N-[[4-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]methyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 155125251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).