N-[[4-(aminomethyl)phenyl]methyl]-6-iodo-2-quinolin-3-ylquinoline-4-carboxamide

C27H21IN4O — CID 18729976

IUPACN-[[4-(aminomethyl)phenyl]methyl]-6-iodo-2-quinolin-3-ylquinoline-4-carboxamide
SMILESNCc1ccc(CNC(=O)c2cc(-c3cnc4ccccc4c3)nc3ccc(I)cc23)cc1
InChIInChI=1S/C27H21IN4O/c28-21-9-10-25-22(12-21)23(27(33)31-15-18-7-5-17(14-29)6-8-18)13-26(32-25)20-11-19-3-1-2-4-24(19)30-16-20/h1-13,16H,14-15,29H2,(H,31,33)
InChIKeyFZZNFOIMQFWNQC-UHFFFAOYSA-N
MW544.40 g/mol
LogP5.44
Rot. Bonds5

About N-[[4-(aminomethyl)phenyl]methyl]-6-iodo-2-quinolin-3-ylquinoline-4-carboxamide

N-[[4-(aminomethyl)phenyl]methyl]-6-iodo-2-quinolin-3-ylquinoline-4-carboxamide (PubChem CID 18729976) has the molecular formula C27H21IN4O and a molecular weight of 544.40 g/mol. Its IUPAC name is N-[[4-(aminomethyl)phenyl]methyl]-6-iodo-2-quinolin-3-ylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)phenyl]methyl]-6-iodo-2-quinolin-3-ylquinoline-4-carboxamide
PubChem CID18729976
Molecular FormulaC27H21IN4O
Molecular Weight544.40 g/mol
Exact Mass544.08
IUPAC NameN-[[4-(aminomethyl)phenyl]methyl]-6-iodo-2-quinolin-3-ylquinoline-4-carboxamide
SMILESNCc1ccc(CNC(=O)c2cc(-c3cnc4ccccc4c3)nc3ccc(I)cc23)cc1
InChIInChI=1S/C27H21IN4O/c28-21-9-10-25-22(12-21)23(27(33)31-15-18-7-5-17(14-29)6-8-18)13-26(32-25)20-11-19-3-1-2-4-24(19)30-16-20/h1-13,16H,14-15,29H2,(H,31,33)
InChIKeyFZZNFOIMQFWNQC-UHFFFAOYSA-N
XLogP5.44
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.40
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-N-[(4-chlorophenyl)methyl]-2-phenylquinoline-4-carboxamide
CID 4632644
N-benzyl-2-pyridin-4-ylquinoline-4-carboxamide
CID 757748
2-phenyl-N-[(4-sulfamoylphenyl)methyl]quinoline-4-carboxamide
CID 1212425
N-[[4-(aminomethyl)phenyl]methyl]-2-(1-benzothiophen-3-yl)quinoline-4-carboxamide
CID 18729967
N-[(4-hydroxyphenyl)methyl]-2-pyridin-4-ylquinoline-4-carboxamide
CID 46539313
N-[[4-(aminomethyl)phenyl]methyl]-6-bromo-2-thiophen-3-ylquinoline-4-carboxamide
CID 18729972
2-phenyl-N-(pyridin-2-ylmethyl)quinoline-4-carboxamide
CID 757671
[4-[[[2-[4-(aminomethyl)phenyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methylcarbamic acid
CID 68875975
methyl N-[[4-[[(2-naphthalen-2-ylquinoline-4-carbonyl)amino]methyl]phenyl]methyl]carbamate
CID 18729745
N-[(2-ethyl-4-pyridinyl)methyl]-2-phenylquinoline-4-carboxamide
CID 69053992
N-[(3-carbamoylphenyl)methyl]-2-pyridin-4-ylquinoline-4-carboxamide
CID 32636581
2-pyridin-3-yl-N-(pyridin-4-ylmethyl)quinoline-4-carboxamide
CID 24538422

Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-6-iodo-2-quinolin-3-ylquinoline-4-carboxamide?
The IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-6-iodo-2-quinolin-3-ylquinoline-4-carboxamide (CID 18729976) is N-[[4-(aminomethyl)phenyl]methyl]-6-iodo-2-quinolin-3-ylquinoline-4-carboxamide.
What is the SMILES notation for N-[[4-(aminomethyl)phenyl]methyl]-6-iodo-2-quinolin-3-ylquinoline-4-carboxamide?
The canonical SMILES for N-[[4-(aminomethyl)phenyl]methyl]-6-iodo-2-quinolin-3-ylquinoline-4-carboxamide is NCc1ccc(CNC(=O)c2cc(-c3cnc4ccccc4c3)nc3ccc(I)cc23)cc1.
What is the InChIKey of N-[[4-(aminomethyl)phenyl]methyl]-6-iodo-2-quinolin-3-ylquinoline-4-carboxamide?
The InChIKey is FZZNFOIMQFWNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21IN4O/c28-21-9-10-25-22(12-21)23(27(33)31-15-18-7-5-17(14-29)6-8-18)13-26(32-25)20-11-19-3-1-2-4-24(19)30-16-20/h1-13,16H,14-15,29H2,(H,31,33).
What are the key properties of N-[[4-(aminomethyl)phenyl]methyl]-6-iodo-2-quinolin-3-ylquinoline-4-carboxamide?
N-[[4-(aminomethyl)phenyl]methyl]-6-iodo-2-quinolin-3-ylquinoline-4-carboxamide has a molecular weight of 544.40 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)phenyl]methyl]-6-iodo-2-quinolin-3-ylquinoline-4-carboxamide is sourced from PubChem (CID 18729976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).