N-[4-[(2S,3R,4S)-1-acetyl-2-ethyl-3-methyl-4-(4-pentyltriazol-1-yl)-3,4-dihydro-2H-quinolin-6-yl]phenyl]hex-5-enamide

C33H43N5O2 — CID 166059018

IUPACN-[4-[(2S,3R,4S)-1-acetyl-2-ethyl-3-methyl-4-(4-pentyltriazol-1-yl)-3,4-dihydro-2H-quinolin-6-yl]phenyl]hex-5-enamide
SMILESC=CCCCC(=O)Nc1ccc(-c2ccc3c(c2)[C@@H](n2cc(CCCCC)nn2)[C@H](C)[C@H](CC)N3C(C)=O)cc1
InChIInChI=1S/C33H43N5O2/c1-6-9-11-13-28-22-37(36-35-28)33-23(4)30(8-3)38(24(5)39)31-20-17-26(21-29(31)33)25-15-18-27(19-16-25)34-32(40)14-12-10-7-2/h7,15-23,30,33H,2,6,8-14H2,1,3-5H3,(H,34,40)/t23-,30+,33+/m1/s1
InChIKeyAFRMUALLYYQJRO-ZYWNIYNGSA-N
MW541.74 g/mol
LogP7.34
Rot. Bonds12

About N-[4-[(2S,3R,4S)-1-acetyl-2-ethyl-3-methyl-4-(4-pentyltriazol-1-yl)-3,4-dihydro-2H-quinolin-6-yl]phenyl]hex-5-enamide

N-[4-[(2S,3R,4S)-1-acetyl-2-ethyl-3-methyl-4-(4-pentyltriazol-1-yl)-3,4-dihydro-2H-quinolin-6-yl]phenyl]hex-5-enamide (PubChem CID 166059018) has the molecular formula C33H43N5O2 and a molecular weight of 541.74 g/mol. Its IUPAC name is N-[4-[(2S,3R,4S)-1-acetyl-2-ethyl-3-methyl-4-(4-pentyltriazol-1-yl)-3,4-dihydro-2H-quinolin-6-yl]phenyl]hex-5-enamide.

Molecular Properties

Compound NameN-[4-[(2S,3R,4S)-1-acetyl-2-ethyl-3-methyl-4-(4-pentyltriazol-1-yl)-3,4-dihydro-2H-quinolin-6-yl]phenyl]hex-5-enamide
PubChem CID166059018
Molecular FormulaC33H43N5O2
Molecular Weight541.74 g/mol
Exact Mass541.34
IUPAC NameN-[4-[(2S,3R,4S)-1-acetyl-2-ethyl-3-methyl-4-(4-pentyltriazol-1-yl)-3,4-dihydro-2H-quinolin-6-yl]phenyl]hex-5-enamide
SMILESC=CCCCC(=O)Nc1ccc(-c2ccc3c(c2)[C@@H](n2cc(CCCCC)nn2)[C@H](C)[C@H](CC)N3C(C)=O)cc1
InChIInChI=1S/C33H43N5O2/c1-6-9-11-13-28-22-37(36-35-28)33-23(4)30(8-3)38(24(5)39)31-20-17-26(21-29(31)33)25-15-18-27(19-16-25)34-32(40)14-12-10-7-2/h7,15-23,30,33H,2,6,8-14H2,1,3-5H3,(H,34,40)/t23-,30+,33+/m1/s1
InChIKeyAFRMUALLYYQJRO-ZYWNIYNGSA-N
XLogP7.34
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.74
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-[(2S,3R,4S)-1-acetyl-2-ethyl-3-methyl-4-(4-pentyltriazol-1-yl)-3,4-dihydro-2H-quinolin-6-yl]phenyl]hex-5-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S,3R,4S)-1-acetyl-2-ethyl-3-methyl-4-(4-pentyltriazol-1-yl)-3,4-dihydro-2H-quinolin-6-yl]phenyl]hex-5-enamide?
The IUPAC name of N-[4-[(2S,3R,4S)-1-acetyl-2-ethyl-3-methyl-4-(4-pentyltriazol-1-yl)-3,4-dihydro-2H-quinolin-6-yl]phenyl]hex-5-enamide (CID 166059018) is N-[4-[(2S,3R,4S)-1-acetyl-2-ethyl-3-methyl-4-(4-pentyltriazol-1-yl)-3,4-dihydro-2H-quinolin-6-yl]phenyl]hex-5-enamide.
What is the SMILES notation for N-[4-[(2S,3R,4S)-1-acetyl-2-ethyl-3-methyl-4-(4-pentyltriazol-1-yl)-3,4-dihydro-2H-quinolin-6-yl]phenyl]hex-5-enamide?
The canonical SMILES for N-[4-[(2S,3R,4S)-1-acetyl-2-ethyl-3-methyl-4-(4-pentyltriazol-1-yl)-3,4-dihydro-2H-quinolin-6-yl]phenyl]hex-5-enamide is C=CCCCC(=O)Nc1ccc(-c2ccc3c(c2)[C@@H](n2cc(CCCCC)nn2)[C@H](C)[C@H](CC)N3C(C)=O)cc1.
What is the InChIKey of N-[4-[(2S,3R,4S)-1-acetyl-2-ethyl-3-methyl-4-(4-pentyltriazol-1-yl)-3,4-dihydro-2H-quinolin-6-yl]phenyl]hex-5-enamide?
The InChIKey is AFRMUALLYYQJRO-ZYWNIYNGSA-N. The full InChI is InChI=1S/C33H43N5O2/c1-6-9-11-13-28-22-37(36-35-28)33-23(4)30(8-3)38(24(5)39)31-20-17-26(21-29(31)33)25-15-18-27(19-16-25)34-32(40)14-12-10-7-2/h7,15-23,30,33H,2,6,8-14H2,1,3-5H3,(H,34,40)/t23-,30+,33+/m1/s1.
What are the key properties of N-[4-[(2S,3R,4S)-1-acetyl-2-ethyl-3-methyl-4-(4-pentyltriazol-1-yl)-3,4-dihydro-2H-quinolin-6-yl]phenyl]hex-5-enamide?
N-[4-[(2S,3R,4S)-1-acetyl-2-ethyl-3-methyl-4-(4-pentyltriazol-1-yl)-3,4-dihydro-2H-quinolin-6-yl]phenyl]hex-5-enamide has a molecular weight of 541.74 g/mol, XLogP of 7.34, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S,3R,4S)-1-acetyl-2-ethyl-3-methyl-4-(4-pentyltriazol-1-yl)-3,4-dihydro-2H-quinolin-6-yl]phenyl]hex-5-enamide is sourced from PubChem (CID 166059018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).