methyl (4S,9S)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-(pyridin-2-ylmethyl)-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carboxylate

C34H32Cl2N2O4 — CID 142598701

IUPACmethyl (4S,9S)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-(pyridin-2-ylmethyl)-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carboxylate
SMILESCOC(=O)[C@@H]1Cc2cc3c(cc2CN1Cc1ccccn1)C[C@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)CCO3
InChIInChI=1S/C34H32Cl2N2O4/c1-40-34(39)32-17-25-18-33-26(16-27(25)19-38(32)20-28-4-2-3-12-37-28)15-24(11-13-41-33)23-6-8-29(9-7-23)42-21-22-5-10-30(35)31(36)14-22/h2-10,12,14,16,18,24,32H,11,13,15,17,19-21H2,1H3/t24-,32+/m1/s1
InChIKeyWAMFKOXXDOIWJR-QNLPTKCRSA-N
MW603.55 g/mol
LogP7.18
Rot. Bonds7

About methyl (4S,9S)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-(pyridin-2-ylmethyl)-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carboxylate

methyl (4S,9S)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-(pyridin-2-ylmethyl)-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carboxylate (PubChem CID 142598701) has the molecular formula C34H32Cl2N2O4 and a molecular weight of 603.55 g/mol. Its IUPAC name is methyl (4S,9S)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-(pyridin-2-ylmethyl)-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carboxylate.

Molecular Properties

Compound Namemethyl (4S,9S)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-(pyridin-2-ylmethyl)-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carboxylate
PubChem CID142598701
Molecular FormulaC34H32Cl2N2O4
Molecular Weight603.55 g/mol
Exact Mass602.17
IUPAC Namemethyl (4S,9S)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-(pyridin-2-ylmethyl)-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carboxylate
SMILESCOC(=O)[C@@H]1Cc2cc3c(cc2CN1Cc1ccccn1)C[C@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)CCO3
InChIInChI=1S/C34H32Cl2N2O4/c1-40-34(39)32-17-25-18-33-26(16-27(25)19-38(32)20-28-4-2-3-12-37-28)15-24(11-13-41-33)23-6-8-29(9-7-23)42-21-22-5-10-30(35)31(36)14-22/h2-10,12,14,16,18,24,32H,11,13,15,17,19-21H2,1H3/t24-,32+/m1/s1
InChIKeyWAMFKOXXDOIWJR-QNLPTKCRSA-N
XLogP7.18
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.55
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (4S,9S)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-(pyridin-2-ylmethyl)-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-[(3,4-dichlorophenyl)methoxy]phenyl]-8-(pyridin-2-ylmethyl)-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carboxylate?
The IUPAC name of methyl (4S,9S)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-(pyridin-2-ylmethyl)-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carboxylate (CID 142598701) is methyl (4S,9S)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-(pyridin-2-ylmethyl)-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-[(3,4-dichlorophenyl)methoxy]phenyl]-8-(pyridin-2-ylmethyl)-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carboxylate?
The canonical SMILES for methyl (4S,9S)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-(pyridin-2-ylmethyl)-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carboxylate is COC(=O)[C@@H]1Cc2cc3c(cc2CN1Cc1ccccn1)C[C@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)CCO3.
What is the InChIKey of methyl (4S,9S)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-(pyridin-2-ylmethyl)-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carboxylate?
The InChIKey is WAMFKOXXDOIWJR-QNLPTKCRSA-N. The full InChI is InChI=1S/C34H32Cl2N2O4/c1-40-34(39)32-17-25-18-33-26(16-27(25)19-38(32)20-28-4-2-3-12-37-28)15-24(11-13-41-33)23-6-8-29(9-7-23)42-21-22-5-10-30(35)31(36)14-22/h2-10,12,14,16,18,24,32H,11,13,15,17,19-21H2,1H3/t24-,32+/m1/s1.
What are the key properties of methyl (4S,9S)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-(pyridin-2-ylmethyl)-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carboxylate?
methyl (4S,9S)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-(pyridin-2-ylmethyl)-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carboxylate has a molecular weight of 603.55 g/mol, XLogP of 7.18, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,9S)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-(pyridin-2-ylmethyl)-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carboxylate is sourced from PubChem (CID 142598701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).