N-[(2S,4R)-1-acetyl-2-methyl-6-[4-(methylaminomethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]-3-[hydroxy(dimethyl)silyl]benzamide

C29H35N3O3Si — CID 90368550

IUPACN-[(2S,4R)-1-acetyl-2-methyl-6-[4-(methylaminomethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]-3-[hydroxy(dimethyl)silyl]benzamide
SMILESCNCc1ccc(-c2ccc3c(c2)[C@H](NC(=O)c2cccc([Si](C)(C)O)c2)C[C@H](C)N3C(C)=O)cc1
InChIInChI=1S/C29H35N3O3Si/c1-19-15-27(31-29(34)24-7-6-8-25(16-24)36(4,5)35)26-17-23(13-14-28(26)32(19)20(2)33)22-11-9-21(10-12-22)18-30-3/h6-14,16-17,19,27,30,35H,15,18H2,1-5H3,(H,31,34)/t19-,27+/m0/s1
InChIKeyYUJMSZCKVQBKQU-UZTOHYMASA-N
MW501.70 g/mol
LogP4.09
Rot. Bonds6

About N-[(2S,4R)-1-acetyl-2-methyl-6-[4-(methylaminomethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]-3-[hydroxy(dimethyl)silyl]benzamide

N-[(2S,4R)-1-acetyl-2-methyl-6-[4-(methylaminomethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]-3-[hydroxy(dimethyl)silyl]benzamide (PubChem CID 90368550) has the molecular formula C29H35N3O3Si and a molecular weight of 501.70 g/mol. Its IUPAC name is N-[(2S,4R)-1-acetyl-2-methyl-6-[4-(methylaminomethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]-3-[hydroxy(dimethyl)silyl]benzamide.

Molecular Properties

Compound NameN-[(2S,4R)-1-acetyl-2-methyl-6-[4-(methylaminomethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]-3-[hydroxy(dimethyl)silyl]benzamide
PubChem CID90368550
Molecular FormulaC29H35N3O3Si
Molecular Weight501.70 g/mol
Exact Mass501.24
IUPAC NameN-[(2S,4R)-1-acetyl-2-methyl-6-[4-(methylaminomethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]-3-[hydroxy(dimethyl)silyl]benzamide
SMILESCNCc1ccc(-c2ccc3c(c2)[C@H](NC(=O)c2cccc([Si](C)(C)O)c2)C[C@H](C)N3C(C)=O)cc1
InChIInChI=1S/C29H35N3O3Si/c1-19-15-27(31-29(34)24-7-6-8-25(16-24)36(4,5)35)26-17-23(13-14-28(26)32(19)20(2)33)22-11-9-21(10-12-22)18-30-3/h6-14,16-17,19,27,30,35H,15,18H2,1-5H3,(H,31,34)/t19-,27+/m0/s1
InChIKeyYUJMSZCKVQBKQU-UZTOHYMASA-N
XLogP4.09
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.70
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(2S,4R)-1-acetyl-2-methyl-6-[4-(methylaminomethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]-3-[hydroxy(dimethyl)silyl]benzamide?
The IUPAC name of N-[(2S,4R)-1-acetyl-2-methyl-6-[4-(methylaminomethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]-3-[hydroxy(dimethyl)silyl]benzamide (CID 90368550) is N-[(2S,4R)-1-acetyl-2-methyl-6-[4-(methylaminomethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]-3-[hydroxy(dimethyl)silyl]benzamide.
What is the SMILES notation for N-[(2S,4R)-1-acetyl-2-methyl-6-[4-(methylaminomethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]-3-[hydroxy(dimethyl)silyl]benzamide?
The canonical SMILES for N-[(2S,4R)-1-acetyl-2-methyl-6-[4-(methylaminomethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]-3-[hydroxy(dimethyl)silyl]benzamide is CNCc1ccc(-c2ccc3c(c2)[C@H](NC(=O)c2cccc([Si](C)(C)O)c2)C[C@H](C)N3C(C)=O)cc1.
What is the InChIKey of N-[(2S,4R)-1-acetyl-2-methyl-6-[4-(methylaminomethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]-3-[hydroxy(dimethyl)silyl]benzamide?
The InChIKey is YUJMSZCKVQBKQU-UZTOHYMASA-N. The full InChI is InChI=1S/C29H35N3O3Si/c1-19-15-27(31-29(34)24-7-6-8-25(16-24)36(4,5)35)26-17-23(13-14-28(26)32(19)20(2)33)22-11-9-21(10-12-22)18-30-3/h6-14,16-17,19,27,30,35H,15,18H2,1-5H3,(H,31,34)/t19-,27+/m0/s1.
What are the key properties of N-[(2S,4R)-1-acetyl-2-methyl-6-[4-(methylaminomethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]-3-[hydroxy(dimethyl)silyl]benzamide?
N-[(2S,4R)-1-acetyl-2-methyl-6-[4-(methylaminomethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]-3-[hydroxy(dimethyl)silyl]benzamide has a molecular weight of 501.70 g/mol, XLogP of 4.09, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4R)-1-acetyl-2-methyl-6-[4-(methylaminomethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]-3-[hydroxy(dimethyl)silyl]benzamide is sourced from PubChem (CID 90368550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).