N-[(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide

C38H45N5O6Si — CID 23777102

IUPACN-[(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide
SMILESC=CCN1C(=O)[C@@]2(O[C@@H](CCn3cc(CCO)nn3)[C@H]([Si](C)(C)c3ccc(OC)cc3)[C@H]2C)c2cc(NC(=O)c3ccc(OC)cc3)ccc21
InChIInChI=1S/C38H45N5O6Si/c1-7-20-43-33-17-10-27(39-36(45)26-8-11-29(47-3)12-9-26)23-32(33)38(37(43)46)25(2)35(50(5,6)31-15-13-30(48-4)14-16-31)34(49-38)18-21-42-24-28(19-22-44)40-41-42/h7-17,23-25,34-35,44H,1,18-22H2,2-6H3,(H,39,45)/t25-,34+,35-,38+/m1/s1
InChIKeyRNNUPWDHELQTMM-SUMMVEBESA-N
MW695.89 g/mol
LogP4.92
Rot. Bonds13

About N-[(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide

N-[(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide (PubChem CID 23777102) has the molecular formula C38H45N5O6Si and a molecular weight of 695.89 g/mol. Its IUPAC name is N-[(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide
PubChem CID23777102
Molecular FormulaC38H45N5O6Si
Molecular Weight695.89 g/mol
Exact Mass695.31
IUPAC NameN-[(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide
SMILESC=CCN1C(=O)[C@@]2(O[C@@H](CCn3cc(CCO)nn3)[C@H]([Si](C)(C)c3ccc(OC)cc3)[C@H]2C)c2cc(NC(=O)c3ccc(OC)cc3)ccc21
InChIInChI=1S/C38H45N5O6Si/c1-7-20-43-33-17-10-27(39-36(45)26-8-11-29(47-3)12-9-26)23-32(33)38(37(43)46)25(2)35(50(5,6)31-15-13-30(48-4)14-16-31)34(49-38)18-21-42-24-28(19-22-44)40-41-42/h7-17,23-25,34-35,44H,1,18-22H2,2-6H3,(H,39,45)/t25-,34+,35-,38+/m1/s1
InChIKeyRNNUPWDHELQTMM-SUMMVEBESA-N
XLogP4.92
TPSA128.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.89
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide?
The IUPAC name of N-[(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide (CID 23777102) is N-[(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide?
The canonical SMILES for N-[(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide is C=CCN1C(=O)[C@@]2(O[C@@H](CCn3cc(CCO)nn3)[C@H]([Si](C)(C)c3ccc(OC)cc3)[C@H]2C)c2cc(NC(=O)c3ccc(OC)cc3)ccc21.
What is the InChIKey of N-[(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide?
The InChIKey is RNNUPWDHELQTMM-SUMMVEBESA-N. The full InChI is InChI=1S/C38H45N5O6Si/c1-7-20-43-33-17-10-27(39-36(45)26-8-11-29(47-3)12-9-26)23-32(33)38(37(43)46)25(2)35(50(5,6)31-15-13-30(48-4)14-16-31)34(49-38)18-21-42-24-28(19-22-44)40-41-42/h7-17,23-25,34-35,44H,1,18-22H2,2-6H3,(H,39,45)/t25-,34+,35-,38+/m1/s1.
What are the key properties of N-[(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide?
N-[(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide has a molecular weight of 695.89 g/mol, XLogP of 4.92, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide is sourced from PubChem (CID 23777102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).