methyl (4S,9S)-4-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-8-propan-2-yl-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carboxylate

C33H37Cl2NO4 — CID 142598302

IUPACmethyl (4S,9S)-4-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-8-propan-2-yl-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carboxylate
SMILESCC[C@@H](Oc1ccc([C@@H]2CCOc3cc4c(cc3C2)CN(C(C)C)[C@H](C(=O)OC)C4)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C33H37Cl2NO4/c1-5-31(23-8-11-28(34)29(35)16-23)40-27-9-6-21(7-10-27)22-12-13-39-32-18-24-17-30(33(37)38-4)36(20(2)3)19-26(24)15-25(32)14-22/h6-11,15-16,18,20,22,30-31H,5,12-14,17,19H2,1-4H3/t22-,30+,31-/m1/s1
InChIKeyUTXRJTSEXZPRMJ-QSSDJRQSSA-N
MW582.57 g/mol
LogP7.94
Rot. Bonds7

About methyl (4S,9S)-4-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-8-propan-2-yl-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carboxylate

methyl (4S,9S)-4-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-8-propan-2-yl-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carboxylate (PubChem CID 142598302) has the molecular formula C33H37Cl2NO4 and a molecular weight of 582.57 g/mol. Its IUPAC name is methyl (4S,9S)-4-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-8-propan-2-yl-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carboxylate.

Molecular Properties

Compound Namemethyl (4S,9S)-4-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-8-propan-2-yl-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carboxylate
PubChem CID142598302
Molecular FormulaC33H37Cl2NO4
Molecular Weight582.57 g/mol
Exact Mass581.21
IUPAC Namemethyl (4S,9S)-4-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-8-propan-2-yl-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carboxylate
SMILESCC[C@@H](Oc1ccc([C@@H]2CCOc3cc4c(cc3C2)CN(C(C)C)[C@H](C(=O)OC)C4)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C33H37Cl2NO4/c1-5-31(23-8-11-28(34)29(35)16-23)40-27-9-6-21(7-10-27)22-12-13-39-32-18-24-17-30(33(37)38-4)36(20(2)3)19-26(24)15-25(32)14-22/h6-11,15-16,18,20,22,30-31H,5,12-14,17,19H2,1-4H3/t22-,30+,31-/m1/s1
InChIKeyUTXRJTSEXZPRMJ-QSSDJRQSSA-N
XLogP7.94
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.57
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (4S,9S)-4-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-8-propan-2-yl-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4S,9S)-4-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-8-propan-2-yl-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carboxylate?
The IUPAC name of methyl (4S,9S)-4-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-8-propan-2-yl-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carboxylate (CID 142598302) is methyl (4S,9S)-4-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-8-propan-2-yl-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carboxylate.
What is the SMILES notation for methyl (4S,9S)-4-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-8-propan-2-yl-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carboxylate?
The canonical SMILES for methyl (4S,9S)-4-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-8-propan-2-yl-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carboxylate is CC[C@@H](Oc1ccc([C@@H]2CCOc3cc4c(cc3C2)CN(C(C)C)[C@H](C(=O)OC)C4)cc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl (4S,9S)-4-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-8-propan-2-yl-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carboxylate?
The InChIKey is UTXRJTSEXZPRMJ-QSSDJRQSSA-N. The full InChI is InChI=1S/C33H37Cl2NO4/c1-5-31(23-8-11-28(34)29(35)16-23)40-27-9-6-21(7-10-27)22-12-13-39-32-18-24-17-30(33(37)38-4)36(20(2)3)19-26(24)15-25(32)14-22/h6-11,15-16,18,20,22,30-31H,5,12-14,17,19H2,1-4H3/t22-,30+,31-/m1/s1.
What are the key properties of methyl (4S,9S)-4-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-8-propan-2-yl-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carboxylate?
methyl (4S,9S)-4-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-8-propan-2-yl-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carboxylate has a molecular weight of 582.57 g/mol, XLogP of 7.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,9S)-4-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-8-propan-2-yl-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carboxylate is sourced from PubChem (CID 142598302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).