1-phenylethyl N-[3-methyl-5-[4-[4-(3-methylpyrrolidin-1-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-1,2-oxazol-4-yl]carbamate

C30H35N3O3 — CID 123776746

IUPAC1-phenylethyl N-[3-methyl-5-[4-[4-(3-methylpyrrolidin-1-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-1,2-oxazol-4-yl]carbamate
SMILESCc1noc(C2=CC=C(C3=CC=C(N4CCC(C)C4)CC3)CC2)c1NC(=O)OC(C)c1ccccc1
InChIInChI=1S/C30H35N3O3/c1-20-17-18-33(19-20)27-15-13-25(14-16-27)24-9-11-26(12-10-24)29-28(21(2)32-36-29)31-30(34)35-22(3)23-7-5-4-6-8-23/h4-9,11,13,15,20,22H,10,12,14,16-19H2,1-3H3,(H,31,34)
InChIKeyFMKWAJMIPKASET-UHFFFAOYSA-N
MW485.63 g/mol
LogP7.34
Rot. Bonds6

About 1-phenylethyl N-[3-methyl-5-[4-[4-(3-methylpyrrolidin-1-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-1,2-oxazol-4-yl]carbamate

1-phenylethyl N-[3-methyl-5-[4-[4-(3-methylpyrrolidin-1-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-1,2-oxazol-4-yl]carbamate (PubChem CID 123776746) has the molecular formula C30H35N3O3 and a molecular weight of 485.63 g/mol. Its IUPAC name is 1-phenylethyl N-[3-methyl-5-[4-[4-(3-methylpyrrolidin-1-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-1,2-oxazol-4-yl]carbamate.

Molecular Properties

Compound Name1-phenylethyl N-[3-methyl-5-[4-[4-(3-methylpyrrolidin-1-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-1,2-oxazol-4-yl]carbamate
PubChem CID123776746
Molecular FormulaC30H35N3O3
Molecular Weight485.63 g/mol
Exact Mass485.27
IUPAC Name1-phenylethyl N-[3-methyl-5-[4-[4-(3-methylpyrrolidin-1-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-1,2-oxazol-4-yl]carbamate
SMILESCc1noc(C2=CC=C(C3=CC=C(N4CCC(C)C4)CC3)CC2)c1NC(=O)OC(C)c1ccccc1
InChIInChI=1S/C30H35N3O3/c1-20-17-18-33(19-20)27-15-13-25(14-16-27)24-9-11-26(12-10-24)29-28(21(2)32-36-29)31-30(34)35-22(3)23-7-5-4-6-8-23/h4-9,11,13,15,20,22H,10,12,14,16-19H2,1-3H3,(H,31,34)
InChIKeyFMKWAJMIPKASET-UHFFFAOYSA-N
XLogP7.34
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.63
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-phenylethyl N-[3-methyl-5-[4-[4-(3-methylpyrrolidin-1-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-1,2-oxazol-4-yl]carbamate with MolForge

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Related Compounds

[1-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2-pyridinyl]piperidin-4-yl] acetate
CID 175149839
[(1R)-1-phenylethyl] N-[3-methyl-5-[4-(4-piperidin-1-ylphenyl)phenyl]-1,2-oxazol-4-yl]carbamate
CID 89449026
4-[3-methyl-4-[[(1S)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]benzoic acid
CID 90427679
methyl (3R)-1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]piperidine-3-carboxylate
CID 71266228
4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]benzoic acid
CID 67352405
1-phenylethyl N-[5-(4-aminophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 123814852
1-phenylethyl N-[3-methyl-5-[4-[4-(1-methylcyclopropyl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamate
CID 166119000
1-phenylethyl N-[3-methyl-5-(3-methylphenyl)-1,2-oxazol-4-yl]carbamate
CID 22279648
carbon dioxide;1-phenylethyl N-[5-[4-(4-cyclopropylcyclohexyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
CID 162115929
1-phenylethyl N-[5-[4-(chloromethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
CID 90769298
1-phenylethyl N-[5-[4-(2,3-dihydro-1H-inden-5-yl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
CID 159784936
[(1R)-1-phenylethyl] N-[5-(7-cyclopropyl-9,10-dihydrophenanthren-2-yl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 89449272

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl N-[3-methyl-5-[4-[4-(3-methylpyrrolidin-1-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-1,2-oxazol-4-yl]carbamate?
The IUPAC name of 1-phenylethyl N-[3-methyl-5-[4-[4-(3-methylpyrrolidin-1-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-1,2-oxazol-4-yl]carbamate (CID 123776746) is 1-phenylethyl N-[3-methyl-5-[4-[4-(3-methylpyrrolidin-1-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-1,2-oxazol-4-yl]carbamate.
What is the SMILES notation for 1-phenylethyl N-[3-methyl-5-[4-[4-(3-methylpyrrolidin-1-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-1,2-oxazol-4-yl]carbamate?
The canonical SMILES for 1-phenylethyl N-[3-methyl-5-[4-[4-(3-methylpyrrolidin-1-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-1,2-oxazol-4-yl]carbamate is Cc1noc(C2=CC=C(C3=CC=C(N4CCC(C)C4)CC3)CC2)c1NC(=O)OC(C)c1ccccc1.
What is the InChIKey of 1-phenylethyl N-[3-methyl-5-[4-[4-(3-methylpyrrolidin-1-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-1,2-oxazol-4-yl]carbamate?
The InChIKey is FMKWAJMIPKASET-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O3/c1-20-17-18-33(19-20)27-15-13-25(14-16-27)24-9-11-26(12-10-24)29-28(21(2)32-36-29)31-30(34)35-22(3)23-7-5-4-6-8-23/h4-9,11,13,15,20,22H,10,12,14,16-19H2,1-3H3,(H,31,34).
What are the key properties of 1-phenylethyl N-[3-methyl-5-[4-[4-(3-methylpyrrolidin-1-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-1,2-oxazol-4-yl]carbamate?
1-phenylethyl N-[3-methyl-5-[4-[4-(3-methylpyrrolidin-1-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-1,2-oxazol-4-yl]carbamate has a molecular weight of 485.63 g/mol, XLogP of 7.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl N-[3-methyl-5-[4-[4-(3-methylpyrrolidin-1-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-1,2-oxazol-4-yl]carbamate is sourced from PubChem (CID 123776746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).