CID 159670001

C50H53Cl2N5O6 — CID 159670001

IUPAC—
SMILESCOc1ccc([C@H]2C[C@@H]2c2cccc(C(=O)O)c2)c(Cl)c1.COc1ccc([C@H]2C[C@@H]2c2cccc(C(=O)O)c2)c(Cl)c1.C[C@H](N)c1ccccc1.C[C@H](N)c1ccccc1.[N-]=[N+]=N
InChIInChI=1S/2C17H15ClO3.2C8H11N.HN3/c2*1-21-12-5-6-13(16(18)8-12)15-9-14(15)10-3-2-4-11(7-10)17(19)20;2*1-7(9)8-5-3-2-4-6-8;1-3-2/h2*2-8,14-15H,9H2,1H3,(H,19,20);2*2-7H,9H2,1H3;1H/t2*14-,15-;2*7-;/m1100./s1
InChIKeyMTWNBAYXFRHPBG-CNQQHZIJSA-N
MW890.91 g/mol
LogP12.92
Rot. Bonds10

About CID 159670001

CID 159670001 (PubChem CID 159670001) has the molecular formula C50H53Cl2N5O6 and a molecular weight of 890.91 g/mol.

Molecular Properties

Compound NameCID 159670001
PubChem CID159670001
Molecular FormulaC50H53Cl2N5O6
Molecular Weight890.91 g/mol
Exact Mass889.34
IUPAC Name—
SMILESCOc1ccc([C@H]2C[C@@H]2c2cccc(C(=O)O)c2)c(Cl)c1.COc1ccc([C@H]2C[C@@H]2c2cccc(C(=O)O)c2)c(Cl)c1.C[C@H](N)c1ccccc1.C[C@H](N)c1ccccc1.[N-]=[N+]=N
InChIInChI=1S/2C17H15ClO3.2C8H11N.HN3/c2*1-21-12-5-6-13(16(18)8-12)15-9-14(15)10-3-2-4-11(7-10)17(19)20;2*1-7(9)8-5-3-2-4-6-8;1-3-2/h2*2-8,14-15H,9H2,1H3,(H,19,20);2*2-7H,9H2,1H3;1H/t2*14-,15-;2*7-;/m1100./s1
InChIKeyMTWNBAYXFRHPBG-CNQQHZIJSA-N
XLogP12.92
TPSA205.35 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.91
LogP ≤ 512.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

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3-(2-hydroxycyclopropyl)benzoic acid
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N-(2-chloro-4-methoxyphenyl)-2-phenylcyclopropane-1-carboxamide
CID 86857978
(3R,4S)-4-(2-chloro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid
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(1R)-1-[(1R,2R)-2-(3-methoxyphenyl)cyclopropyl]ethanamine
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(3R,4R)-1-benzoyl-4-(3-methoxyphenyl)-N-propan-2-ylpyrrolidine-3-carboxamide
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(3R)-3-amino-3-(3-methoxyphenyl)-N-methyl-N-[[(1R,2R)-2-phenylcyclopropyl]methyl]propanamide
CID 70218111
1-benzoyl-4-(3-methoxyphenyl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 42680866
benzoyl chloride;tert-butylhydrazine;3-methoxybenzoyl chloride;hydrochloride
CID 173294596
1-[2-(3-methoxyphenyl)cyclopropyl]ethanol
CID 43828915
1-(3-methoxyphenyl)ethanamine;hydrochloride
CID 19864848

Frequently Asked Questions

What is the IUPAC name of CID 159670001?
The IUPAC name of CID 159670001 (CID 159670001) is not available.
What is the SMILES notation for CID 159670001?
The canonical SMILES for CID 159670001 is COc1ccc([C@H]2C[C@@H]2c2cccc(C(=O)O)c2)c(Cl)c1.COc1ccc([C@H]2C[C@@H]2c2cccc(C(=O)O)c2)c(Cl)c1.C[C@H](N)c1ccccc1.C[C@H](N)c1ccccc1.[N-]=[N+]=N.
What is the InChIKey of CID 159670001?
The InChIKey is MTWNBAYXFRHPBG-CNQQHZIJSA-N. The full InChI is InChI=1S/2C17H15ClO3.2C8H11N.HN3/c2*1-21-12-5-6-13(16(18)8-12)15-9-14(15)10-3-2-4-11(7-10)17(19)20;2*1-7(9)8-5-3-2-4-6-8;1-3-2/h2*2-8,14-15H,9H2,1H3,(H,19,20);2*2-7H,9H2,1H3;1H/t2*14-,15-;2*7-;/m1100./s1.
What are the key properties of CID 159670001?
CID 159670001 has a molecular weight of 890.91 g/mol, XLogP of 12.92, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159670001 is sourced from PubChem (CID 159670001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).