CID 168969755

C45H51N4O7SSe — CID 168969755

IUPAC—
SMILESCN1CCOCC1.COc1cccc(CN(C(=O)c2cc(-c3cc(S(C)(=O)=O)ccc3C(=O)N3Cc4ccccc4C[C@H]3C)n(C)c2C)c2ccc(O[Se])cc2)c1C
InChIInChI=1S/C40H40N3O6SSe.C5H11NO/c1-25-20-28-10-7-8-11-30(28)24-42(25)39(44)34-19-18-33(50(6,46)47)21-36(34)37-22-35(27(3)41(37)4)40(45)43(31-14-16-32(49-51)17-15-31)23-29-12-9-13-38(48-5)26(29)2;1-6-2-4-7-5-3-6/h7-19,21-22,25H,20,23-24H2,1-6H3;2-5H2,1H3/t25-;/m1./s1
InChIKeyKCXUIYYGWXOQSI-VQIWEWKSSA-N
MW870.95 g/mol
LogP6.57
Rot. Bonds9

About CID 168969755

CID 168969755 (PubChem CID 168969755) has the molecular formula C45H51N4O7SSe and a molecular weight of 870.95 g/mol.

Molecular Properties

Compound NameCID 168969755
PubChem CID168969755
Molecular FormulaC45H51N4O7SSe
Molecular Weight870.95 g/mol
Exact Mass871.26
IUPAC Name—
SMILESCN1CCOCC1.COc1cccc(CN(C(=O)c2cc(-c3cc(S(C)(=O)=O)ccc3C(=O)N3Cc4ccccc4C[C@H]3C)n(C)c2C)c2ccc(O[Se])cc2)c1C
InChIInChI=1S/C40H40N3O6SSe.C5H11NO/c1-25-20-28-10-7-8-11-30(28)24-42(25)39(44)34-19-18-33(50(6,46)47)21-36(34)37-22-35(27(3)41(37)4)40(45)43(31-14-16-32(49-51)17-15-31)23-29-12-9-13-38(48-5)26(29)2;1-6-2-4-7-5-3-6/h7-19,21-22,25H,20,23-24H2,1-6H3;2-5H2,1H3/t25-;/m1./s1
InChIKeyKCXUIYYGWXOQSI-VQIWEWKSSA-N
XLogP6.57
TPSA110.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.95
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-[5-fluoro-2-[(3S)-3-(morpholinomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[(2-methoxyphenyl)methyl]-1,2-dimethyl-pyrrole-3-carboxamide
CID 168969365
5-[4,5-difluoro-2-[(3S)-3-(morpholinomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methyl-phenyl)methyl]-1,2-dimethyl-pyrrole-3-carboxamide
CID 168969610
5-[5-fluoro-2-[(3S)-3-(morpholinomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methyl-phenyl)methyl]-1,2-dimethyl-pyrrole-3-carboxamide
CID 168969710
5-[5-(difluoromethyl)-4-methyl-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide
CID 168969358
5-[4,5-difluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide
CID 168969477
5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-[(2-methoxyphenyl)methyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide
CID 168969508
5-[4-(difluoromethoxy)-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide
CID 168969578
5-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-fluorophenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide
CID 168969603
5-[5-fluoro-4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide
CID 168969649
5-[5-(difluoromethyl)-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide
CID 168969659
5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide
CID 168969709
5-[4-(difluoromethoxy)-2-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide
CID 169770765

Frequently Asked Questions

What is the IUPAC name of CID 168969755?
The IUPAC name of CID 168969755 (CID 168969755) is not available.
What is the SMILES notation for CID 168969755?
The canonical SMILES for CID 168969755 is CN1CCOCC1.COc1cccc(CN(C(=O)c2cc(-c3cc(S(C)(=O)=O)ccc3C(=O)N3Cc4ccccc4C[C@H]3C)n(C)c2C)c2ccc(O[Se])cc2)c1C.
What is the InChIKey of CID 168969755?
The InChIKey is KCXUIYYGWXOQSI-VQIWEWKSSA-N. The full InChI is InChI=1S/C40H40N3O6SSe.C5H11NO/c1-25-20-28-10-7-8-11-30(28)24-42(25)39(44)34-19-18-33(50(6,46)47)21-36(34)37-22-35(27(3)41(37)4)40(45)43(31-14-16-32(49-51)17-15-31)23-29-12-9-13-38(48-5)26(29)2;1-6-2-4-7-5-3-6/h7-19,21-22,25H,20,23-24H2,1-6H3;2-5H2,1H3/t25-;/m1./s1.
What are the key properties of CID 168969755?
CID 168969755 has a molecular weight of 870.95 g/mol, XLogP of 6.57, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168969755 is sourced from PubChem (CID 168969755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).