CID 156673673

C21H22N2O6PSTl- — CID 156673673

IUPAC—
SMILESC=CCOC(=O)Nc1cc(O[SH-]#P)c(OC)cc1C(=O)N1c2ccccc2C[C@H]1CO.[Tl]
InChIInChI=1S/C21H22N2O6PS.Tl/c1-3-8-28-21(26)22-16-11-19(29-31-30)18(27-2)10-15(16)20(25)23-14(12-24)9-13-6-4-5-7-17(13)23;/h3-7,10-11,14,24,31H,1,8-9,12H2,2H3,(H,22,26);/q-1;/t14-;/m0./s1
InChIKeyMXKKCEDVYVEVSH-UQKRIMTDSA-N
MW665.84 g/mol
LogP3.05
Rot. Bonds7

About CID 156673673

CID 156673673 (PubChem CID 156673673) has the molecular formula C21H22N2O6PSTl- and a molecular weight of 665.84 g/mol.

Molecular Properties

Compound NameCID 156673673
PubChem CID156673673
Molecular FormulaC21H22N2O6PSTl-
Molecular Weight665.84 g/mol
Exact Mass666.07
IUPAC Name—
SMILESC=CCOC(=O)Nc1cc(O[SH-]#P)c(OC)cc1C(=O)N1c2ccccc2C[C@H]1CO.[Tl]
InChIInChI=1S/C21H22N2O6PS.Tl/c1-3-8-28-21(26)22-16-11-19(29-31-30)18(27-2)10-15(16)20(25)23-14(12-24)9-13-6-4-5-7-17(13)23;/h3-7,10-11,14,24,31H,1,8-9,12H2,2H3,(H,22,26);/q-1;/t14-;/m0./s1
InChIKeyMXKKCEDVYVEVSH-UQKRIMTDSA-N
XLogP3.05
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.84
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 161365857
prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)-2,3-dihydroindole-1-carbonyl]-4,5-dimethylphenyl]carbamate
CID 158977741
prop-2-enyl (6aS)-6-hydroxy-2-methoxy-14-oxo-3-phenylmethoxy-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methoxy-5-phenylmethoxyphenyl]carbamate
CID 158697367
prop-2-enyl N-[5-[3-[5-amino-4-[[2-(2-hydroxyethyl)phenyl]methylcarbamoyl]-2-methoxyphenoxy]propoxy]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methoxyphenyl]carbamate
CID 129195828
prop-2-enyl N-[5-hydroxy-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate
CID 11002603
prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)-4-(6-methyl-3-pyridinyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-tri(propan-2-yl)silyloxyphenyl]carbamate
CID 166498211
[(2R)-1-[4-[5-[4-[(2R)-2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-(phenylmethoxycarbonylamino)phenoxy]pentoxy]-5-methoxy-2-(prop-2-enoxycarbonylamino)benzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate
CID 175911670
prop-2-enyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-hydroxyethyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-phenylmethoxyphenyl]carbamate
CID 101047710
(2-amino-5-methoxy-4-phenylmethoxyphenyl)-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;prop-2-enyl (6aS)-3,6-dihydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3-(4-methoxy-4-oxobutoxy)-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-14-oxo-3-phenylmethoxy-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methoxy-5-phenylmethoxyphenyl]carbamate
CID 158680444
9H-fluoren-9-ylmethyl N-[2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4,5-dimethoxyphenyl]carbamate
CID 58757581
prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-methylphenyl]carbamate
CID 160757016
prop-2-enyl N-[2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(1-hydroxyethyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-phenylmethoxyphenyl]carbamate
CID 22046680

Frequently Asked Questions

What is the IUPAC name of CID 156673673?
The IUPAC name of CID 156673673 (CID 156673673) is not available.
What is the SMILES notation for CID 156673673?
The canonical SMILES for CID 156673673 is C=CCOC(=O)Nc1cc(O[SH-]#P)c(OC)cc1C(=O)N1c2ccccc2C[C@H]1CO.[Tl].
What is the InChIKey of CID 156673673?
The InChIKey is MXKKCEDVYVEVSH-UQKRIMTDSA-N. The full InChI is InChI=1S/C21H22N2O6PS.Tl/c1-3-8-28-21(26)22-16-11-19(29-31-30)18(27-2)10-15(16)20(25)23-14(12-24)9-13-6-4-5-7-17(13)23;/h3-7,10-11,14,24,31H,1,8-9,12H2,2H3,(H,22,26);/q-1;/t14-;/m0./s1.
What are the key properties of CID 156673673?
CID 156673673 has a molecular weight of 665.84 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156673673 is sourced from PubChem (CID 156673673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).