propan-2-yl N-[(2S,3S,4S)-1-acetyl-2-ethyl-6-[4-(hex-5-enoylamino)phenyl]-3-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate

C30H39N3O4 — CID 166058996

IUPACpropan-2-yl N-[(2S,3S,4S)-1-acetyl-2-ethyl-6-[4-(hex-5-enoylamino)phenyl]-3-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate
SMILESC=CCCCC(=O)Nc1ccc(-c2ccc3c(c2)[C@@H](NC(=O)OC(C)C)[C@H](C)[C@H](CC)N3C(C)=O)cc1
InChIInChI=1S/C30H39N3O4/c1-7-9-10-11-28(35)31-24-15-12-22(13-16-24)23-14-17-27-25(18-23)29(32-30(36)37-19(3)4)20(5)26(8-2)33(27)21(6)34/h7,12-20,26,29H,1,8-11H2,2-6H3,(H,31,35)(H,32,36)/t20-,26+,29+/m1/s1
InChIKeyWZZFMOYVTGESSP-OBBJCRILSA-N
MW505.66 g/mol
LogP6.61
Rot. Bonds9

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

propan-2-yl N-[(2S,3S,4S)-1-acetyl-2-ethyl-6-[4-(hex-5-enoylamino)phenyl]-3-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate (PubChem CID 166058996) has the molecular formula C30H39N3O4 and a molecular weight of 505.66 g/mol. Its IUPAC name is propan-2-yl N-[(2S,3S,4S)-1-acetyl-2-ethyl-6-[4-(hex-5-enoylamino)phenyl]-3-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[(2S,3S,4S)-1-acetyl-2-ethyl-6-[4-(hex-5-enoylamino)phenyl]-3-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate
PubChem CID166058996
Molecular FormulaC30H39N3O4
Molecular Weight505.66 g/mol
Exact Mass505.29
IUPAC Namepropan-2-yl N-[(2S,3S,4S)-1-acetyl-2-ethyl-6-[4-(hex-5-enoylamino)phenyl]-3-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate
SMILESC=CCCCC(=O)Nc1ccc(-c2ccc3c(c2)[C@@H](NC(=O)OC(C)C)[C@H](C)[C@H](CC)N3C(C)=O)cc1
InChIInChI=1S/C30H39N3O4/c1-7-9-10-11-28(35)31-24-15-12-22(13-16-24)23-14-17-27-25(18-23)29(32-30(36)37-19(3)4)20(5)26(8-2)33(27)21(6)34/h7,12-20,26,29H,1,8-11H2,2-6H3,(H,31,35)(H,32,36)/t20-,26+,29+/m1/s1
InChIKeyWZZFMOYVTGESSP-OBBJCRILSA-N
XLogP6.61
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.66
LogP ≤ 56.61
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'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[(2S,3S,4S)-1-acetyl-2-ethyl-6-[4-(hex-5-enoylamino)phenyl]-3-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate?
The IUPAC name of propan-2-yl N-[(2S,3S,4S)-1-acetyl-2-ethyl-6-[4-(hex-5-enoylamino)phenyl]-3-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate (CID 166058996) is propan-2-yl N-[(2S,3S,4S)-1-acetyl-2-ethyl-6-[4-(hex-5-enoylamino)phenyl]-3-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate.
What is the SMILES notation for propan-2-yl N-[(2S,3S,4S)-1-acetyl-2-ethyl-6-[4-(hex-5-enoylamino)phenyl]-3-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate?
The canonical SMILES for propan-2-yl N-[(2S,3S,4S)-1-acetyl-2-ethyl-6-[4-(hex-5-enoylamino)phenyl]-3-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate is C=CCCCC(=O)Nc1ccc(-c2ccc3c(c2)[C@@H](NC(=O)OC(C)C)[C@H](C)[C@H](CC)N3C(C)=O)cc1.
What is the InChIKey of propan-2-yl N-[(2S,3S,4S)-1-acetyl-2-ethyl-6-[4-(hex-5-enoylamino)phenyl]-3-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate?
The InChIKey is WZZFMOYVTGESSP-OBBJCRILSA-N. The full InChI is InChI=1S/C30H39N3O4/c1-7-9-10-11-28(35)31-24-15-12-22(13-16-24)23-14-17-27-25(18-23)29(32-30(36)37-19(3)4)20(5)26(8-2)33(27)21(6)34/h7,12-20,26,29H,1,8-11H2,2-6H3,(H,31,35)(H,32,36)/t20-,26+,29+/m1/s1.
What are the key properties of propan-2-yl N-[(2S,3S,4S)-1-acetyl-2-ethyl-6-[4-(hex-5-enoylamino)phenyl]-3-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate?
propan-2-yl N-[(2S,3S,4S)-1-acetyl-2-ethyl-6-[4-(hex-5-enoylamino)phenyl]-3-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate has a molecular weight of 505.66 g/mol, XLogP of 6.61, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[(2S,3S,4S)-1-acetyl-2-ethyl-6-[4-(hex-5-enoylamino)phenyl]-3-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate is sourced from PubChem (CID 166058996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).