(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

C33H37ClN2O7 — CID 68953277

IUPAC(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
SMILESCOc1cc2c(cc1O)C1Cc3c(Cl)cc(OC)c(OC(=O)C(Cc4ccccc4)NC(=O)OC(C)(C)C)c3CN1CC2
InChIInChI=1S/C33H37ClN2O7/c1-33(2,3)43-32(39)35-25(13-19-9-7-6-8-10-19)31(38)42-30-23-18-36-12-11-20-14-28(40-4)27(37)16-21(20)26(36)15-22(23)24(34)17-29(30)41-5/h6-10,14,16-17,25-26,37H,11-13,15,18H2,1-5H3,(H,35,39)
InChIKeyKACWFLIOTARQCI-UHFFFAOYSA-N
MW609.12 g/mol
LogP5.76
Rot. Bonds7

About (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

(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 (PubChem CID 68953277) has the molecular formula C33H37ClN2O7 and a molecular weight of 609.12 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID68953277
Molecular FormulaC33H37ClN2O7
Molecular Weight609.12 g/mol
Exact Mass608.23
IUPAC Name(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
SMILESCOc1cc2c(cc1O)C1Cc3c(Cl)cc(OC)c(OC(=O)C(Cc4ccccc4)NC(=O)OC(C)(C)C)c3CN1CC2
InChIInChI=1S/C33H37ClN2O7/c1-33(2,3)43-32(39)35-25(13-19-9-7-6-8-10-19)31(38)42-30-23-18-36-12-11-20-14-28(40-4)27(37)16-21(20)26(36)15-22(23)24(34)17-29(30)41-5/h6-10,14,16-17,25-26,37H,11-13,15,18H2,1-5H3,(H,35,39)
InChIKeyKACWFLIOTARQCI-UHFFFAOYSA-N
XLogP5.76
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.12
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

benzyl N-[9,10-dimethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]carbamate
CID 69034507
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
methyl 3-(4-hydroxy-3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22571735
(2,4,5-trichlorophenyl) 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 4231441
tert-butyl N-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]carbamoperoxoate
CID 87975131
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3,4,5-trimethoxy-N-methylanilino)propan-2-yl]carbamate
CID 118047704
methyl (2S)-3-(4-benzylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146163358
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 101197830
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7452250
9H-fluoren-9-ylmethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 10961226
methyl 3-[1-(2-chlorobenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 57065877
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc2c(cc1O)C1Cc3c(Cl)cc(OC)c(OC(=O)C(Cc4ccccc4)NC(=O)OC(C)(C)C)c3CN1CC2.
What is the InChIKey of (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?
The InChIKey is KACWFLIOTARQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClN2O7/c1-33(2,3)43-32(39)35-25(13-19-9-7-6-8-10-19)31(38)42-30-23-18-36-12-11-20-14-28(40-4)27(37)16-21(20)26(36)15-22(23)24(34)17-29(30)41-5/h6-10,14,16-17,25-26,37H,11-13,15,18H2,1-5H3,(H,35,39).
What are the key properties of (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?
(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 has a molecular weight of 609.12 g/mol, XLogP of 5.76, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 68953277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).