CID 168969544

C34H41N2O7SSe — CID 168969544

IUPAC—
SMILESCC.CC.COc1cccc(CN(C(=O)c2cc(-c3cc(S(C)(=O)=O)ccc3C(=O)O)n(C)c2C)c2ccc(O[Se])cc2)c1C
InChIInChI=1S/C30H29N2O7SSe.2C2H6/c1-18-20(7-6-8-28(18)38-4)17-32(21-9-11-22(39-41)12-10-21)29(33)25-16-27(31(3)19(25)2)26-15-23(40(5,36)37)13-14-24(26)30(34)35;2*1-2/h6-16H,17H2,1-5H3,(H,34,35);2*1-2H3
InChIKeyIWSFENHCCYQCPU-UHFFFAOYSA-N
MW700.74 g/mol
LogP6.78
Rot. Bonds9

About CID 168969544

CID 168969544 (PubChem CID 168969544) has the molecular formula C34H41N2O7SSe and a molecular weight of 700.74 g/mol.

Molecular Properties

Compound NameCID 168969544
PubChem CID168969544
Molecular FormulaC34H41N2O7SSe
Molecular Weight700.74 g/mol
Exact Mass701.18
IUPAC Name—
SMILESCC.CC.COc1cccc(CN(C(=O)c2cc(-c3cc(S(C)(=O)=O)ccc3C(=O)O)n(C)c2C)c2ccc(O[Se])cc2)c1C
InChIInChI=1S/C30H29N2O7SSe.2C2H6/c1-18-20(7-6-8-28(18)38-4)17-32(21-9-11-22(39-41)12-10-21)29(33)25-16-27(31(3)19(25)2)26-15-23(40(5,36)37)13-14-24(26)30(34)35;2*1-2/h6-16H,17H2,1-5H3,(H,34,35);2*1-2H3
InChIKeyIWSFENHCCYQCPU-UHFFFAOYSA-N
XLogP6.78
TPSA115.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.74
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-[1-(diphenylmethyl)-5-methoxy-2-methyl-1H-indol-3-yl]-ethyl]sulfonyl]benzoic acid
CID 11635232
N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methyl-phenyl)methyl]-1,2-dimethyl-5-[5-methylsulfonyl-2-[(3S)-3-(morpholinomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrole-3-carboxamide
CID 168969689
N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-5-[5-methylsulfonyl-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-[4-(2-trimethylsilylethoxymethoxy)phenyl]pyrrole-3-carboxamide
CID 168969406
Methyl 2-[4-[(3-methoxy-2-methylphenyl)methyl-[4-(2-trimethylsilylethoxymethoxy)phenyl]carbamoyl]-1,5-dimethylpyrrol-2-yl]-4-methylsulfonylbenzoate
CID 168969513
2-[4-[(3-Methoxy-2-methylphenyl)methyl-[4-(2-trimethylsilylethoxymethoxy)phenyl]carbamoyl]-1,5-dimethylpyrrol-2-yl]-4-methylsulfonylbenzoic acid
CID 168969704
CID 168969755
CID 168969755
4-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-5-[5-methylsulfonyl-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrole-3-carboxamide
CID 176061947
[4-(4-Tert-butylphenyl)sulfonylpiperazin-1-yl]-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]methanone
CID 4692901
[5-(3-Methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 42789170
CID 168969545
CID 168969545
5-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide
CID 168969751
CID 168969756
CID 168969756

Frequently Asked Questions

What is the IUPAC name of CID 168969544?
The IUPAC name of CID 168969544 (CID 168969544) is not available.
What is the SMILES notation for CID 168969544?
The canonical SMILES for CID 168969544 is CC.CC.COc1cccc(CN(C(=O)c2cc(-c3cc(S(C)(=O)=O)ccc3C(=O)O)n(C)c2C)c2ccc(O[Se])cc2)c1C.
What is the InChIKey of CID 168969544?
The InChIKey is IWSFENHCCYQCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N2O7SSe.2C2H6/c1-18-20(7-6-8-28(18)38-4)17-32(21-9-11-22(39-41)12-10-21)29(33)25-16-27(31(3)19(25)2)26-15-23(40(5,36)37)13-14-24(26)30(34)35;2*1-2/h6-16H,17H2,1-5H3,(H,34,35);2*1-2H3.
What are the key properties of CID 168969544?
CID 168969544 has a molecular weight of 700.74 g/mol, XLogP of 6.78, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168969544 is sourced from PubChem (CID 168969544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).