N-[[(1S,4S,5S)-4-[4-(8-amino-2-methyloctan-2-yl)-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]pent-4-ynamide

C32H48N2O3 — CID 176561119

IUPACN-[[(1S,4S,5S)-4-[4-(8-amino-2-methyloctan-2-yl)-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]pent-4-ynamide
SMILESC#CCCC(=O)NCC1=C[C@H](c2c(OC)cc(C(C)(C)CCCCCCN)cc2OC)[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C32H48N2O3/c1-8-9-14-29(35)34-21-22-17-24(26-20-25(22)32(26,4)5)30-27(36-6)18-23(19-28(30)37-7)31(2,3)15-12-10-11-13-16-33/h1,17-19,24-26H,9-16,20-21,33H2,2-7H3,(H,34,35)/t24-,25+,26-/m0/s1
InChIKeyKVJXCEAZWCQLLA-NXCFDTQHSA-N
MW508.75 g/mol
LogP6.11
Rot. Bonds14

About N-[[(1S,4S,5S)-4-[4-(8-amino-2-methyloctan-2-yl)-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]pent-4-ynamide

N-[[(1S,4S,5S)-4-[4-(8-amino-2-methyloctan-2-yl)-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]pent-4-ynamide (PubChem CID 176561119) has the molecular formula C32H48N2O3 and a molecular weight of 508.75 g/mol. Its IUPAC name is N-[[(1S,4S,5S)-4-[4-(8-amino-2-methyloctan-2-yl)-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]pent-4-ynamide.

Molecular Properties

Compound NameN-[[(1S,4S,5S)-4-[4-(8-amino-2-methyloctan-2-yl)-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]pent-4-ynamide
PubChem CID176561119
Molecular FormulaC32H48N2O3
Molecular Weight508.75 g/mol
Exact Mass508.37
IUPAC NameN-[[(1S,4S,5S)-4-[4-(8-amino-2-methyloctan-2-yl)-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]pent-4-ynamide
SMILESC#CCCC(=O)NCC1=C[C@H](c2c(OC)cc(C(C)(C)CCCCCCN)cc2OC)[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C32H48N2O3/c1-8-9-14-29(35)34-21-22-17-24(26-20-25(22)32(26,4)5)30-27(36-6)18-23(19-28(30)37-7)31(2,3)15-12-10-11-13-16-33/h1,17-19,24-26H,9-16,20-21,33H2,2-7H3,(H,34,35)/t24-,25+,26-/m0/s1
InChIKeyKVJXCEAZWCQLLA-NXCFDTQHSA-N
XLogP6.11
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.75
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,4S,5S)-4-[4-(8-amino-2-methyloctan-2-yl)-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]pent-4-ynamide?
The IUPAC name of N-[[(1S,4S,5S)-4-[4-(8-amino-2-methyloctan-2-yl)-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]pent-4-ynamide (CID 176561119) is N-[[(1S,4S,5S)-4-[4-(8-amino-2-methyloctan-2-yl)-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]pent-4-ynamide.
What is the SMILES notation for N-[[(1S,4S,5S)-4-[4-(8-amino-2-methyloctan-2-yl)-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]pent-4-ynamide?
The canonical SMILES for N-[[(1S,4S,5S)-4-[4-(8-amino-2-methyloctan-2-yl)-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]pent-4-ynamide is C#CCCC(=O)NCC1=C[C@H](c2c(OC)cc(C(C)(C)CCCCCCN)cc2OC)[C@@H]2C[C@H]1C2(C)C.
What is the InChIKey of N-[[(1S,4S,5S)-4-[4-(8-amino-2-methyloctan-2-yl)-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]pent-4-ynamide?
The InChIKey is KVJXCEAZWCQLLA-NXCFDTQHSA-N. The full InChI is InChI=1S/C32H48N2O3/c1-8-9-14-29(35)34-21-22-17-24(26-20-25(22)32(26,4)5)30-27(36-6)18-23(19-28(30)37-7)31(2,3)15-12-10-11-13-16-33/h1,17-19,24-26H,9-16,20-21,33H2,2-7H3,(H,34,35)/t24-,25+,26-/m0/s1.
What are the key properties of N-[[(1S,4S,5S)-4-[4-(8-amino-2-methyloctan-2-yl)-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]pent-4-ynamide?
N-[[(1S,4S,5S)-4-[4-(8-amino-2-methyloctan-2-yl)-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]pent-4-ynamide has a molecular weight of 508.75 g/mol, XLogP of 6.11, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,4S,5S)-4-[4-(8-amino-2-methyloctan-2-yl)-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]pent-4-ynamide is sourced from PubChem (CID 176561119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).