[(3S)-oxolan-3-yl] N-[[3-[[3-hydroxy-6-methoxy-3-methyl-5-(1,3-oxazol-5-yl)cyclohepta-1,4,6-trien-1-yl]carbamoylamino]phenyl]methyl]carbamate

C25H28N4O7 — CID 163492198

IUPAC[(3S)-oxolan-3-yl] N-[[3-[[3-hydroxy-6-methoxy-3-methyl-5-(1,3-oxazol-5-yl)cyclohepta-1,4,6-trien-1-yl]carbamoylamino]phenyl]methyl]carbamate
SMILESCOC1=CC(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)=CC(C)(O)C=C1c1cnco1
InChIInChI=1S/C25H28N4O7/c1-25(32)10-18(9-21(33-2)20(11-25)22-13-26-15-35-22)29-23(30)28-17-5-3-4-16(8-17)12-27-24(31)36-19-6-7-34-14-19/h3-5,8-11,13,15,19,32H,6-7,12,14H2,1-2H3,(H,27,31)(H2,28,29,30)/t19-,25?/m0/s1
InChIKeyCNPUQUWLRLGUGH-UBDBMELISA-N
MW496.52 g/mol
LogP3.07
Rot. Bonds7

About [(3S)-oxolan-3-yl] N-[[3-[[3-hydroxy-6-methoxy-3-methyl-5-(1,3-oxazol-5-yl)cyclohepta-1,4,6-trien-1-yl]carbamoylamino]phenyl]methyl]carbamate

[(3S)-oxolan-3-yl] N-[[3-[[3-hydroxy-6-methoxy-3-methyl-5-(1,3-oxazol-5-yl)cyclohepta-1,4,6-trien-1-yl]carbamoylamino]phenyl]methyl]carbamate (PubChem CID 163492198) has the molecular formula C25H28N4O7 and a molecular weight of 496.52 g/mol. Its IUPAC name is [(3S)-oxolan-3-yl] N-[[3-[[3-hydroxy-6-methoxy-3-methyl-5-(1,3-oxazol-5-yl)cyclohepta-1,4,6-trien-1-yl]carbamoylamino]phenyl]methyl]carbamate.

Molecular Properties

Compound Name[(3S)-oxolan-3-yl] N-[[3-[[3-hydroxy-6-methoxy-3-methyl-5-(1,3-oxazol-5-yl)cyclohepta-1,4,6-trien-1-yl]carbamoylamino]phenyl]methyl]carbamate
PubChem CID163492198
Molecular FormulaC25H28N4O7
Molecular Weight496.52 g/mol
Exact Mass496.20
IUPAC Name[(3S)-oxolan-3-yl] N-[[3-[[3-hydroxy-6-methoxy-3-methyl-5-(1,3-oxazol-5-yl)cyclohepta-1,4,6-trien-1-yl]carbamoylamino]phenyl]methyl]carbamate
SMILESCOC1=CC(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)=CC(C)(O)C=C1c1cnco1
InChIInChI=1S/C25H28N4O7/c1-25(32)10-18(9-21(33-2)20(11-25)22-13-26-15-35-22)29-23(30)28-17-5-3-4-16(8-17)12-27-24(31)36-19-6-7-34-14-19/h3-5,8-11,13,15,19,32H,6-7,12,14H2,1-2H3,(H,27,31)(H2,28,29,30)/t19-,25?/m0/s1
InChIKeyCNPUQUWLRLGUGH-UBDBMELISA-N
XLogP3.07
TPSA144.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [(3S)-oxolan-3-yl] N-[[3-[[3-hydroxy-6-methoxy-3-methyl-5-(1,3-oxazol-5-yl)cyclohepta-1,4,6-trien-1-yl]carbamoylamino]phenyl]methyl]carbamate with MolForge

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Related Compounds

ethane;[(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate
CID 91572160
oxolan-3-yl N-[[3-[[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-2-oxoacetyl]amino]phenyl]methyl]carbamate
CID 22058490
methane;[(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;phenyl N-[3-[[[(3S)-oxolan-3-yl]oxycarbonylamino]methyl]phenyl]carbamate
CID 157293080
ethoxy-[[2-(1,3-oxazol-5-yl)-5-[[3-[[[(3S)-oxolan-3-yl]oxycarbonylamino]methyl]phenyl]carbamoylamino]phenoxy]methyl]phosphinic acid
CID 89245141
oxolan-3-yl N-[[3-[2-[3-methyl-4-(1,3-oxazol-5-yl)anilino]-2-oxoethyl]phenyl]methyl]carbamate
CID 20604859
cyclohexyl N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate
CID 91800673
cyclopentyl N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;morpholine
CID 142907089
oxolan-3-yl N-[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]benzoyl]carbamate
CID 155661853
3-methyl-4-(1,3-oxazol-5-yl)aniline;[(3S)-oxolan-3-yl] N-[[3-[2-[3-methyl-4-(1,3-oxazol-5-yl)anilino]-2-oxoethyl]phenyl]methyl]carbamate;2-[3-[[[(3S)-oxolan-3-yl]oxycarbonylamino]methyl]phenyl]acetic acid
CID 160711986
[(3S)-oxolan-3-yl] N-[(2E,4E)-4-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]-2-methylhepta-2,4,6-trienyl]carbamate
CID 89228093
1-aminobutan-2-yl N-[[3-[[3-methyl-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate
CID 23546200
[(2R)-2-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methylcarbamoyloxy]butyl] acetate
CID 10074535

Frequently Asked Questions

What is the IUPAC name of [(3S)-oxolan-3-yl] N-[[3-[[3-hydroxy-6-methoxy-3-methyl-5-(1,3-oxazol-5-yl)cyclohepta-1,4,6-trien-1-yl]carbamoylamino]phenyl]methyl]carbamate?
The IUPAC name of [(3S)-oxolan-3-yl] N-[[3-[[3-hydroxy-6-methoxy-3-methyl-5-(1,3-oxazol-5-yl)cyclohepta-1,4,6-trien-1-yl]carbamoylamino]phenyl]methyl]carbamate (CID 163492198) is [(3S)-oxolan-3-yl] N-[[3-[[3-hydroxy-6-methoxy-3-methyl-5-(1,3-oxazol-5-yl)cyclohepta-1,4,6-trien-1-yl]carbamoylamino]phenyl]methyl]carbamate.
What is the SMILES notation for [(3S)-oxolan-3-yl] N-[[3-[[3-hydroxy-6-methoxy-3-methyl-5-(1,3-oxazol-5-yl)cyclohepta-1,4,6-trien-1-yl]carbamoylamino]phenyl]methyl]carbamate?
The canonical SMILES for [(3S)-oxolan-3-yl] N-[[3-[[3-hydroxy-6-methoxy-3-methyl-5-(1,3-oxazol-5-yl)cyclohepta-1,4,6-trien-1-yl]carbamoylamino]phenyl]methyl]carbamate is COC1=CC(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)=CC(C)(O)C=C1c1cnco1.
What is the InChIKey of [(3S)-oxolan-3-yl] N-[[3-[[3-hydroxy-6-methoxy-3-methyl-5-(1,3-oxazol-5-yl)cyclohepta-1,4,6-trien-1-yl]carbamoylamino]phenyl]methyl]carbamate?
The InChIKey is CNPUQUWLRLGUGH-UBDBMELISA-N. The full InChI is InChI=1S/C25H28N4O7/c1-25(32)10-18(9-21(33-2)20(11-25)22-13-26-15-35-22)29-23(30)28-17-5-3-4-16(8-17)12-27-24(31)36-19-6-7-34-14-19/h3-5,8-11,13,15,19,32H,6-7,12,14H2,1-2H3,(H,27,31)(H2,28,29,30)/t19-,25?/m0/s1.
What are the key properties of [(3S)-oxolan-3-yl] N-[[3-[[3-hydroxy-6-methoxy-3-methyl-5-(1,3-oxazol-5-yl)cyclohepta-1,4,6-trien-1-yl]carbamoylamino]phenyl]methyl]carbamate?
[(3S)-oxolan-3-yl] N-[[3-[[3-hydroxy-6-methoxy-3-methyl-5-(1,3-oxazol-5-yl)cyclohepta-1,4,6-trien-1-yl]carbamoylamino]phenyl]methyl]carbamate has a molecular weight of 496.52 g/mol, XLogP of 3.07, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-oxolan-3-yl] N-[[3-[[3-hydroxy-6-methoxy-3-methyl-5-(1,3-oxazol-5-yl)cyclohepta-1,4,6-trien-1-yl]carbamoylamino]phenyl]methyl]carbamate is sourced from PubChem (CID 163492198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).