(12-chloro-3,10-dimethoxy-2-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzoate

C33H30ClNO5 — CID 68952336

IUPAC(12-chloro-3,10-dimethoxy-2-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzoate
SMILESCOc1cc2c(cc1OCc1ccccc1)C1Cc3c(Cl)cc(OC)c(OC(=O)c4ccccc4)c3CN1CC2
InChIInChI=1S/C33H30ClNO5/c1-37-29-15-23-13-14-35-19-26-25(16-28(35)24(23)17-30(29)39-20-21-9-5-3-6-10-21)27(34)18-31(38-2)32(26)40-33(36)22-11-7-4-8-12-22/h3-12,15,17-18,28H,13-14,16,19-20H2,1-2H3
InChIKeyLWXDRWAMURTLQW-UHFFFAOYSA-N
MW556.06 g/mol
LogP6.81
Rot. Bonds7

About (12-chloro-3,10-dimethoxy-2-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzoate

(12-chloro-3,10-dimethoxy-2-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzoate (PubChem CID 68952336) has the molecular formula C33H30ClNO5 and a molecular weight of 556.06 g/mol. Its IUPAC name is (12-chloro-3,10-dimethoxy-2-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzoate.

Molecular Properties

Compound Name(12-chloro-3,10-dimethoxy-2-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzoate
PubChem CID68952336
Molecular FormulaC33H30ClNO5
Molecular Weight556.06 g/mol
Exact Mass555.18
IUPAC Name(12-chloro-3,10-dimethoxy-2-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzoate
SMILESCOc1cc2c(cc1OCc1ccccc1)C1Cc3c(Cl)cc(OC)c(OC(=O)c4ccccc4)c3CN1CC2
InChIInChI=1S/C33H30ClNO5/c1-37-29-15-23-13-14-35-19-26-25(16-28(35)24(23)17-30(29)39-20-21-9-5-3-6-10-21)27(34)18-31(38-2)32(26)40-33(36)22-11-7-4-8-12-22/h3-12,15,17-18,28H,13-14,16,19-20H2,1-2H3
InChIKeyLWXDRWAMURTLQW-UHFFFAOYSA-N
XLogP6.81
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.06
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-[(12-chloro-3,10-dimethoxy-2-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl)oxy]ethoxy]ethoxy]ethanol
CID 68953027
3,9-dimethoxy-12-methyl-2,10-bis(phenylmethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 143619099
[12-chloro-3,10-dimethoxy-9-[(E)-3-phenylprop-2-enoyl]oxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-yl] (E)-3-phenylprop-2-enoate
CID 68948969
(13aR)-3,11-dimethoxy-2-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-ol
CID 129027030
3,9-dimethoxy-2,10-bis(phenylmethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 14011128
(13aR)-11-methoxy-2,3-dimethyl-10-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 118477573
5-chloro-19-methoxy-18-phenylmethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene
CID 131978541
(12-chloro-2-hydroxy-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 68953277
6-ethyl-19-methoxy-18-phenylmethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene
CID 131978765
(2,3,9-tribenzoyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl) benzoate
CID 45117763
10-(benzenesulfonyl)-6,19-dimethoxy-18-phenylmethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene
CID 131978706
(6,18-dimethoxy-19-phenylmethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaen-10-yl)methyl 4-fluorobenzoate
CID 131978563

Frequently Asked Questions

What is the IUPAC name of (12-chloro-3,10-dimethoxy-2-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzoate?
The IUPAC name of (12-chloro-3,10-dimethoxy-2-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzoate (CID 68952336) is (12-chloro-3,10-dimethoxy-2-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzoate.
What is the SMILES notation for (12-chloro-3,10-dimethoxy-2-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzoate?
The canonical SMILES for (12-chloro-3,10-dimethoxy-2-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzoate is COc1cc2c(cc1OCc1ccccc1)C1Cc3c(Cl)cc(OC)c(OC(=O)c4ccccc4)c3CN1CC2.
What is the InChIKey of (12-chloro-3,10-dimethoxy-2-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzoate?
The InChIKey is LWXDRWAMURTLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClNO5/c1-37-29-15-23-13-14-35-19-26-25(16-28(35)24(23)17-30(29)39-20-21-9-5-3-6-10-21)27(34)18-31(38-2)32(26)40-33(36)22-11-7-4-8-12-22/h3-12,15,17-18,28H,13-14,16,19-20H2,1-2H3.
What are the key properties of (12-chloro-3,10-dimethoxy-2-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzoate?
(12-chloro-3,10-dimethoxy-2-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzoate has a molecular weight of 556.06 g/mol, XLogP of 6.81, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (12-chloro-3,10-dimethoxy-2-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzoate is sourced from PubChem (CID 68952336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).