(1R,19R)-6-(1,3-benzothiazol-2-ylmethoxy)-15-(6-methoxy-3-pyridinyl)-12,15-dimethyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-2,4(9),5,7,13,16(20)-hexaene-19-carboxylic acid

C35H32N4O4S — CID 129252803

IUPAC(1R,19R)-6-(1,3-benzothiazol-2-ylmethoxy)-15-(6-methoxy-3-pyridinyl)-12,15-dimethyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-2,4(9),5,7,13,16(20)-hexaene-19-carboxylic acid
SMILESCOc1ccc(C2(C)C=CC3(C)Cn4c(nc5cc(OCc6nc7ccccc7s6)ccc54)[C@H]4C3=C2CC[C@H]4C(=O)O)cn1
InChIInChI=1S/C35H32N4O4S/c1-34-14-15-35(2,20-8-13-28(42-3)36-17-20)23-11-10-22(33(40)41)30(31(23)34)32-38-25-16-21(9-12-26(25)39(32)19-34)43-18-29-37-24-6-4-5-7-27(24)44-29/h4-9,12-17,22,30H,10-11,18-19H2,1-3H3,(H,40,41)/t22-,30-,34?,35?/m1/s1
InChIKeyHEBQACHNCDEAQF-NEDDICBISA-N
MW604.73 g/mol
LogP7.05
Rot. Bonds6

About (1R,19R)-6-(1,3-benzothiazol-2-ylmethoxy)-15-(6-methoxy-3-pyridinyl)-12,15-dimethyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-2,4(9),5,7,13,16(20)-hexaene-19-carboxylic acid

(1R,19R)-6-(1,3-benzothiazol-2-ylmethoxy)-15-(6-methoxy-3-pyridinyl)-12,15-dimethyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-2,4(9),5,7,13,16(20)-hexaene-19-carboxylic acid (PubChem CID 129252803) has the molecular formula C35H32N4O4S and a molecular weight of 604.73 g/mol. Its IUPAC name is (1R,19R)-6-(1,3-benzothiazol-2-ylmethoxy)-15-(6-methoxy-3-pyridinyl)-12,15-dimethyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-2,4(9),5,7,13,16(20)-hexaene-19-carboxylic acid.

Molecular Properties

Compound Name(1R,19R)-6-(1,3-benzothiazol-2-ylmethoxy)-15-(6-methoxy-3-pyridinyl)-12,15-dimethyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-2,4(9),5,7,13,16(20)-hexaene-19-carboxylic acid
PubChem CID129252803
Molecular FormulaC35H32N4O4S
Molecular Weight604.73 g/mol
Exact Mass604.21
IUPAC Name(1R,19R)-6-(1,3-benzothiazol-2-ylmethoxy)-15-(6-methoxy-3-pyridinyl)-12,15-dimethyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-2,4(9),5,7,13,16(20)-hexaene-19-carboxylic acid
SMILESCOc1ccc(C2(C)C=CC3(C)Cn4c(nc5cc(OCc6nc7ccccc7s6)ccc54)[C@H]4C3=C2CC[C@H]4C(=O)O)cn1
InChIInChI=1S/C35H32N4O4S/c1-34-14-15-35(2,20-8-13-28(42-3)36-17-20)23-11-10-22(33(40)41)30(31(23)34)32-38-25-16-21(9-12-26(25)39(32)19-34)43-18-29-37-24-6-4-5-7-27(24)44-29/h4-9,12-17,22,30H,10-11,18-19H2,1-3H3,(H,40,41)/t22-,30-,34?,35?/m1/s1
InChIKeyHEBQACHNCDEAQF-NEDDICBISA-N
XLogP7.05
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.73
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,19R)-6-(1,3-benzothiazol-2-ylmethoxy)-15-(6-methoxy-3-pyridinyl)-12,15-dimethyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-2,4(9),5,7,13,16(20)-hexaene-19-carboxylic acid with MolForge

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Related Compounds

2-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
CID 90414282
1-[7-(1,3-benzothiazol-2-ylmethoxy)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 139802843
3-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-3-methylsulfonylindol-2-yl]-2,2-dimethylpropanoic acid;bicyclo[1.1.0]butane
CID 135306982
1-[2-acetyl-6-(1,3-benzothiazol-2-ylmethoxy)quinolin-4-yl]ethanone
CID 155355496
tert-butyl 5-(1,3-benzothiazol-2-ylmethoxy)-2-methylindole-1-carboxylate
CID 54415923
5-(1,3-benzothiazol-2-ylmethoxy)-2,3-dihydroinden-1-one
CID 104986102
[4-(1,3-benzothiazol-2-ylmethoxy)-3-methoxyphenyl] N,N-dimethylcarbamate
CID 139798289
dimethyl 5-(1,3-benzothiazol-2-ylmethoxy)benzene-1,3-dicarboxylate
CID 7643399
2-[5-(1,3-benzothiazol-2-ylmethoxy)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]acetic acid
CID 18914627
ethyl 3-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoate;trichloroalumane
CID 159235260
sodium;4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]pentanoic acid;hydride
CID 173264134
methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-(cyclopentanecarbonyl)carbamate
CID 18932218

Frequently Asked Questions

What is the IUPAC name of (1R,19R)-6-(1,3-benzothiazol-2-ylmethoxy)-15-(6-methoxy-3-pyridinyl)-12,15-dimethyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-2,4(9),5,7,13,16(20)-hexaene-19-carboxylic acid?
The IUPAC name of (1R,19R)-6-(1,3-benzothiazol-2-ylmethoxy)-15-(6-methoxy-3-pyridinyl)-12,15-dimethyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-2,4(9),5,7,13,16(20)-hexaene-19-carboxylic acid (CID 129252803) is (1R,19R)-6-(1,3-benzothiazol-2-ylmethoxy)-15-(6-methoxy-3-pyridinyl)-12,15-dimethyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-2,4(9),5,7,13,16(20)-hexaene-19-carboxylic acid.
What is the SMILES notation for (1R,19R)-6-(1,3-benzothiazol-2-ylmethoxy)-15-(6-methoxy-3-pyridinyl)-12,15-dimethyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-2,4(9),5,7,13,16(20)-hexaene-19-carboxylic acid?
The canonical SMILES for (1R,19R)-6-(1,3-benzothiazol-2-ylmethoxy)-15-(6-methoxy-3-pyridinyl)-12,15-dimethyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-2,4(9),5,7,13,16(20)-hexaene-19-carboxylic acid is COc1ccc(C2(C)C=CC3(C)Cn4c(nc5cc(OCc6nc7ccccc7s6)ccc54)[C@H]4C3=C2CC[C@H]4C(=O)O)cn1.
What is the InChIKey of (1R,19R)-6-(1,3-benzothiazol-2-ylmethoxy)-15-(6-methoxy-3-pyridinyl)-12,15-dimethyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-2,4(9),5,7,13,16(20)-hexaene-19-carboxylic acid?
The InChIKey is HEBQACHNCDEAQF-NEDDICBISA-N. The full InChI is InChI=1S/C35H32N4O4S/c1-34-14-15-35(2,20-8-13-28(42-3)36-17-20)23-11-10-22(33(40)41)30(31(23)34)32-38-25-16-21(9-12-26(25)39(32)19-34)43-18-29-37-24-6-4-5-7-27(24)44-29/h4-9,12-17,22,30H,10-11,18-19H2,1-3H3,(H,40,41)/t22-,30-,34?,35?/m1/s1.
What are the key properties of (1R,19R)-6-(1,3-benzothiazol-2-ylmethoxy)-15-(6-methoxy-3-pyridinyl)-12,15-dimethyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-2,4(9),5,7,13,16(20)-hexaene-19-carboxylic acid?
(1R,19R)-6-(1,3-benzothiazol-2-ylmethoxy)-15-(6-methoxy-3-pyridinyl)-12,15-dimethyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-2,4(9),5,7,13,16(20)-hexaene-19-carboxylic acid has a molecular weight of 604.73 g/mol, XLogP of 7.05, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,19R)-6-(1,3-benzothiazol-2-ylmethoxy)-15-(6-methoxy-3-pyridinyl)-12,15-dimethyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-2,4(9),5,7,13,16(20)-hexaene-19-carboxylic acid is sourced from PubChem (CID 129252803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).