N-[4-[2-[(2S,3R,4S,5R)-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]piperidine-3-carboxamide

C34H49N5O4Si — CID 23929816

IUPACN-[4-[2-[(2S,3R,4S,5R)-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]piperidine-3-carboxamide
SMILESCOc1ccc([Si](C)(C)[C@H]2[C@H](C)[C@H](CCc3ccc(NC(=O)C4CCCNC4)cc3)O[C@@H]2CCn2cc(CCO)nn2)cc1
InChIInChI=1S/C34H49N5O4Si/c1-24-31(16-9-25-7-10-27(11-8-25)36-34(41)26-6-5-19-35-22-26)43-32(17-20-39-23-28(18-21-40)37-38-39)33(24)44(3,4)30-14-12-29(42-2)13-15-30/h7-8,10-15,23-24,26,31-33,35,40H,5-6,9,16-22H2,1-4H3,(H,36,41)/t24-,26?,31+,32-,33+/m1/s1
InChIKeyQRDZCLYZRYIPBE-LTWMKULTSA-N
MW619.88 g/mol
LogP4.17
Rot. Bonds13

About N-[4-[2-[(2S,3R,4S,5R)-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]piperidine-3-carboxamide

N-[4-[2-[(2S,3R,4S,5R)-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]piperidine-3-carboxamide (PubChem CID 23929816) has the molecular formula C34H49N5O4Si and a molecular weight of 619.88 g/mol. Its IUPAC name is N-[4-[2-[(2S,3R,4S,5R)-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[(2S,3R,4S,5R)-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]piperidine-3-carboxamide
PubChem CID23929816
Molecular FormulaC34H49N5O4Si
Molecular Weight619.88 g/mol
Exact Mass619.36
IUPAC NameN-[4-[2-[(2S,3R,4S,5R)-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]piperidine-3-carboxamide
SMILESCOc1ccc([Si](C)(C)[C@H]2[C@H](C)[C@H](CCc3ccc(NC(=O)C4CCCNC4)cc3)O[C@@H]2CCn2cc(CCO)nn2)cc1
InChIInChI=1S/C34H49N5O4Si/c1-24-31(16-9-25-7-10-27(11-8-25)36-34(41)26-6-5-19-35-22-26)43-32(17-20-39-23-28(18-21-40)37-38-39)33(24)44(3,4)30-14-12-29(42-2)13-15-30/h7-8,10-15,23-24,26,31-33,35,40H,5-6,9,16-22H2,1-4H3,(H,36,41)/t24-,26?,31+,32-,33+/m1/s1
InChIKeyQRDZCLYZRYIPBE-LTWMKULTSA-N
XLogP4.17
TPSA110.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.88
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(2S,3R,4S,5R)-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]piperidine-3-carboxamide?
The IUPAC name of N-[4-[2-[(2S,3R,4S,5R)-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]piperidine-3-carboxamide (CID 23929816) is N-[4-[2-[(2S,3R,4S,5R)-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]piperidine-3-carboxamide.
What is the SMILES notation for N-[4-[2-[(2S,3R,4S,5R)-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]piperidine-3-carboxamide?
The canonical SMILES for N-[4-[2-[(2S,3R,4S,5R)-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]piperidine-3-carboxamide is COc1ccc([Si](C)(C)[C@H]2[C@H](C)[C@H](CCc3ccc(NC(=O)C4CCCNC4)cc3)O[C@@H]2CCn2cc(CCO)nn2)cc1.
What is the InChIKey of N-[4-[2-[(2S,3R,4S,5R)-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]piperidine-3-carboxamide?
The InChIKey is QRDZCLYZRYIPBE-LTWMKULTSA-N. The full InChI is InChI=1S/C34H49N5O4Si/c1-24-31(16-9-25-7-10-27(11-8-25)36-34(41)26-6-5-19-35-22-26)43-32(17-20-39-23-28(18-21-40)37-38-39)33(24)44(3,4)30-14-12-29(42-2)13-15-30/h7-8,10-15,23-24,26,31-33,35,40H,5-6,9,16-22H2,1-4H3,(H,36,41)/t24-,26?,31+,32-,33+/m1/s1.
What are the key properties of N-[4-[2-[(2S,3R,4S,5R)-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]piperidine-3-carboxamide?
N-[4-[2-[(2S,3R,4S,5R)-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]piperidine-3-carboxamide has a molecular weight of 619.88 g/mol, XLogP of 4.17, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(2S,3R,4S,5R)-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 23929816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).