methyl N-[4-(3-chloro-2-quinolin-3-ylphenyl)-8-[[2-fluoro-4-(methylaminomethyl)benzoyl]-methylamino]-4-hydroxyoctyl]carbamate

C35H40ClFN4O4 — CID 145490979

IUPACmethyl N-[4-(3-chloro-2-quinolin-3-ylphenyl)-8-[[2-fluoro-4-(methylaminomethyl)benzoyl]-methylamino]-4-hydroxyoctyl]carbamate
SMILESCNCc1ccc(C(=O)N(C)CCCCC(O)(CCCNC(=O)OC)c2cccc(Cl)c2-c2cnc3ccccc3c2)c(F)c1
InChIInChI=1S/C35H40ClFN4O4/c1-38-22-24-14-15-27(30(37)20-24)33(42)41(2)19-7-6-16-35(44,17-9-18-39-34(43)45-3)28-11-8-12-29(36)32(28)26-21-25-10-4-5-13-31(25)40-23-26/h4-5,8,10-15,20-21,23,38,44H,6-7,9,16-19,22H2,1-3H3,(H,39,43)
InChIKeyNUMQSVWQYSPCLB-UHFFFAOYSA-N
MW635.18 g/mol
LogP6.68
Rot. Bonds14

About methyl N-[4-(3-chloro-2-quinolin-3-ylphenyl)-8-[[2-fluoro-4-(methylaminomethyl)benzoyl]-methylamino]-4-hydroxyoctyl]carbamate

methyl N-[4-(3-chloro-2-quinolin-3-ylphenyl)-8-[[2-fluoro-4-(methylaminomethyl)benzoyl]-methylamino]-4-hydroxyoctyl]carbamate (PubChem CID 145490979) has the molecular formula C35H40ClFN4O4 and a molecular weight of 635.18 g/mol. Its IUPAC name is methyl N-[4-(3-chloro-2-quinolin-3-ylphenyl)-8-[[2-fluoro-4-(methylaminomethyl)benzoyl]-methylamino]-4-hydroxyoctyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-(3-chloro-2-quinolin-3-ylphenyl)-8-[[2-fluoro-4-(methylaminomethyl)benzoyl]-methylamino]-4-hydroxyoctyl]carbamate
PubChem CID145490979
Molecular FormulaC35H40ClFN4O4
Molecular Weight635.18 g/mol
Exact Mass634.27
IUPAC Namemethyl N-[4-(3-chloro-2-quinolin-3-ylphenyl)-8-[[2-fluoro-4-(methylaminomethyl)benzoyl]-methylamino]-4-hydroxyoctyl]carbamate
SMILESCNCc1ccc(C(=O)N(C)CCCCC(O)(CCCNC(=O)OC)c2cccc(Cl)c2-c2cnc3ccccc3c2)c(F)c1
InChIInChI=1S/C35H40ClFN4O4/c1-38-22-24-14-15-27(30(37)20-24)33(42)41(2)19-7-6-16-35(44,17-9-18-39-34(43)45-3)28-11-8-12-29(36)32(28)26-21-25-10-4-5-13-31(25)40-23-26/h4-5,8,10-15,20-21,23,38,44H,6-7,9,16-19,22H2,1-3H3,(H,39,43)
InChIKeyNUMQSVWQYSPCLB-UHFFFAOYSA-N
XLogP6.68
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.18
LogP ≤ 56.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-(3-chloro-2-quinolin-3-ylphenyl)-8-[[2-fluoro-4-(methylaminomethyl)benzoyl]-methylamino]-4-hydroxyoctyl]carbamate?
The IUPAC name of methyl N-[4-(3-chloro-2-quinolin-3-ylphenyl)-8-[[2-fluoro-4-(methylaminomethyl)benzoyl]-methylamino]-4-hydroxyoctyl]carbamate (CID 145490979) is methyl N-[4-(3-chloro-2-quinolin-3-ylphenyl)-8-[[2-fluoro-4-(methylaminomethyl)benzoyl]-methylamino]-4-hydroxyoctyl]carbamate.
What is the SMILES notation for methyl N-[4-(3-chloro-2-quinolin-3-ylphenyl)-8-[[2-fluoro-4-(methylaminomethyl)benzoyl]-methylamino]-4-hydroxyoctyl]carbamate?
The canonical SMILES for methyl N-[4-(3-chloro-2-quinolin-3-ylphenyl)-8-[[2-fluoro-4-(methylaminomethyl)benzoyl]-methylamino]-4-hydroxyoctyl]carbamate is CNCc1ccc(C(=O)N(C)CCCCC(O)(CCCNC(=O)OC)c2cccc(Cl)c2-c2cnc3ccccc3c2)c(F)c1.
What is the InChIKey of methyl N-[4-(3-chloro-2-quinolin-3-ylphenyl)-8-[[2-fluoro-4-(methylaminomethyl)benzoyl]-methylamino]-4-hydroxyoctyl]carbamate?
The InChIKey is NUMQSVWQYSPCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40ClFN4O4/c1-38-22-24-14-15-27(30(37)20-24)33(42)41(2)19-7-6-16-35(44,17-9-18-39-34(43)45-3)28-11-8-12-29(36)32(28)26-21-25-10-4-5-13-31(25)40-23-26/h4-5,8,10-15,20-21,23,38,44H,6-7,9,16-19,22H2,1-3H3,(H,39,43).
What are the key properties of methyl N-[4-(3-chloro-2-quinolin-3-ylphenyl)-8-[[2-fluoro-4-(methylaminomethyl)benzoyl]-methylamino]-4-hydroxyoctyl]carbamate?
methyl N-[4-(3-chloro-2-quinolin-3-ylphenyl)-8-[[2-fluoro-4-(methylaminomethyl)benzoyl]-methylamino]-4-hydroxyoctyl]carbamate has a molecular weight of 635.18 g/mol, XLogP of 6.68, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-(3-chloro-2-quinolin-3-ylphenyl)-8-[[2-fluoro-4-(methylaminomethyl)benzoyl]-methylamino]-4-hydroxyoctyl]carbamate is sourced from PubChem (CID 145490979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).