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

C34H37N5O2 — CID 166058987

IUPACN-[4-[(2S,3R,4S)-1-acetyl-2-ethyl-3-methyl-4-(4-phenyltriazol-1-yl)-3,4-dihydro-2H-quinolin-6-yl]phenyl]hex-5-enamide
SMILESC=CCCCC(=O)Nc1ccc(-c2ccc3c(c2)[C@@H](n2cc(-c4ccccc4)nn2)[C@H](C)[C@H](CC)N3C(C)=O)cc1
InChIInChI=1S/C34H37N5O2/c1-5-7-9-14-33(41)35-28-18-15-25(16-19-28)27-17-20-32-29(21-27)34(23(3)31(6-2)39(32)24(4)40)38-22-30(36-37-38)26-12-10-8-11-13-26/h5,8,10-13,15-23,31,34H,1,6-7,9,14H2,2-4H3,(H,35,41)/t23-,31+,34+/m1/s1
InChIKeySCKPPOSWFIVNMB-RRARBMOHSA-N
MW547.70 g/mol
LogP7.28
Rot. Bonds9

About N-[4-[(2S,3R,4S)-1-acetyl-2-ethyl-3-methyl-4-(4-phenyltriazol-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-phenyltriazol-1-yl)-3,4-dihydro-2H-quinolin-6-yl]phenyl]hex-5-enamide (PubChem CID 166058987) has the molecular formula C34H37N5O2 and a molecular weight of 547.70 g/mol. Its IUPAC name is N-[4-[(2S,3R,4S)-1-acetyl-2-ethyl-3-methyl-4-(4-phenyltriazol-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-phenyltriazol-1-yl)-3,4-dihydro-2H-quinolin-6-yl]phenyl]hex-5-enamide
PubChem CID166058987
Molecular FormulaC34H37N5O2
Molecular Weight547.70 g/mol
Exact Mass547.29
IUPAC NameN-[4-[(2S,3R,4S)-1-acetyl-2-ethyl-3-methyl-4-(4-phenyltriazol-1-yl)-3,4-dihydro-2H-quinolin-6-yl]phenyl]hex-5-enamide
SMILESC=CCCCC(=O)Nc1ccc(-c2ccc3c(c2)[C@@H](n2cc(-c4ccccc4)nn2)[C@H](C)[C@H](CC)N3C(C)=O)cc1
InChIInChI=1S/C34H37N5O2/c1-5-7-9-14-33(41)35-28-18-15-25(16-19-28)27-17-20-32-29(21-27)34(23(3)31(6-2)39(32)24(4)40)38-22-30(36-37-38)26-12-10-8-11-13-26/h5,8,10-13,15-23,31,34H,1,6-7,9,14H2,2-4H3,(H,35,41)/t23-,31+,34+/m1/s1
InChIKeySCKPPOSWFIVNMB-RRARBMOHSA-N
XLogP7.28
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.70
LogP ≤ 57.28
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-phenyltriazol-1-yl)-3,4-dihydro-2H-quinolin-6-yl]phenyl]hex-5-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S,3R,4S)-1-acetyl-2-ethyl-3-methyl-4-(4-phenyltriazol-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-phenyltriazol-1-yl)-3,4-dihydro-2H-quinolin-6-yl]phenyl]hex-5-enamide (CID 166058987) is N-[4-[(2S,3R,4S)-1-acetyl-2-ethyl-3-methyl-4-(4-phenyltriazol-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-phenyltriazol-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-phenyltriazol-1-yl)-3,4-dihydro-2H-quinolin-6-yl]phenyl]hex-5-enamide is C=CCCCC(=O)Nc1ccc(-c2ccc3c(c2)[C@@H](n2cc(-c4ccccc4)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-phenyltriazol-1-yl)-3,4-dihydro-2H-quinolin-6-yl]phenyl]hex-5-enamide?
The InChIKey is SCKPPOSWFIVNMB-RRARBMOHSA-N. The full InChI is InChI=1S/C34H37N5O2/c1-5-7-9-14-33(41)35-28-18-15-25(16-19-28)27-17-20-32-29(21-27)34(23(3)31(6-2)39(32)24(4)40)38-22-30(36-37-38)26-12-10-8-11-13-26/h5,8,10-13,15-23,31,34H,1,6-7,9,14H2,2-4H3,(H,35,41)/t23-,31+,34+/m1/s1.
What are the key properties of N-[4-[(2S,3R,4S)-1-acetyl-2-ethyl-3-methyl-4-(4-phenyltriazol-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-phenyltriazol-1-yl)-3,4-dihydro-2H-quinolin-6-yl]phenyl]hex-5-enamide has a molecular weight of 547.70 g/mol, XLogP of 7.28, 9 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-phenyltriazol-1-yl)-3,4-dihydro-2H-quinolin-6-yl]phenyl]hex-5-enamide is sourced from PubChem (CID 166058987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).