N-(1-adamantylmethyl)-6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinoline-5-carboxamide

C26H35ClN4O — CID 10288420

IUPACN-(1-adamantylmethyl)-6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinoline-5-carboxamide
SMILESCNCCCN(C)c1ccc2c(C(=O)NCC34CC5CC(CC(C5)C3)C4)c(Cl)ccc2n1
InChIInChI=1S/C26H35ClN4O/c1-28-8-3-9-31(2)23-7-4-20-22(30-23)6-5-21(27)24(20)25(32)29-16-26-13-17-10-18(14-26)12-19(11-17)15-26/h4-7,17-19,28H,3,8-16H2,1-2H3,(H,29,32)
InChIKeyVYNPMMSKGWCEGI-UHFFFAOYSA-N
MW455.05 g/mol
LogP4.88
Rot. Bonds8

About N-(1-adamantylmethyl)-6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinoline-5-carboxamide

N-(1-adamantylmethyl)-6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinoline-5-carboxamide (PubChem CID 10288420) has the molecular formula C26H35ClN4O and a molecular weight of 455.05 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinoline-5-carboxamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinoline-5-carboxamide
PubChem CID10288420
Molecular FormulaC26H35ClN4O
Molecular Weight455.05 g/mol
Exact Mass454.25
IUPAC NameN-(1-adamantylmethyl)-6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinoline-5-carboxamide
SMILESCNCCCN(C)c1ccc2c(C(=O)NCC34CC5CC(CC(C5)C3)C4)c(Cl)ccc2n1
InChIInChI=1S/C26H35ClN4O/c1-28-8-3-9-31(2)23-7-4-20-22(30-23)6-5-21(27)24(20)25(32)29-16-26-13-17-10-18(14-26)12-19(11-17)15-26/h4-7,17-19,28H,3,8-16H2,1-2H3,(H,29,32)
InChIKeyVYNPMMSKGWCEGI-UHFFFAOYSA-N
XLogP4.88
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.05
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-adamantyl)-N-[6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinolin-5-yl]acetamide
CID 10152213
1-[5-(1-adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]-4-methylpiperidine-4-carboxylic acid
CID 11540527
3-[5-(1-adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]benzoic acid
CID 11503827
N-(1-adamantylmethyl)-2-chloro-5-(methylamino)benzamide
CID 20670042
3-(1-adamantylmethylcarbamoyl)-4-chlorobenzoic acid
CID 18381486
2-(1-adamantyl)-N-[6-chloro-2-[[2-(methylamino)ethylamino]methyl]quinolin-5-yl]acetamide
CID 10238326
N-(1-adamantylmethyl)-2-chloro-5-[(1R)-1-hydroxy-2-(3-hydroxypropylamino)ethyl]benzamide
CID 21107382
N-(1-adamantylmethyl)-5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide
CID 8923689
N-(1-adamantylmethyl)-1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carboxamide
CID 19275670
3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-6-methylpyridine-2-carboxylic acid
CID 11539417
N-(1-adamantylmethyl)-2-chloro-5-[3-(3-hydroxypropylsulfinyl)propoxy]benzamide
CID 10183534
N-(1-adamantylmethyl)-5-[3-(tert-butylamino)propyl]-2-chlorobenzamide
CID 10295424

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinoline-5-carboxamide?
The IUPAC name of N-(1-adamantylmethyl)-6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinoline-5-carboxamide (CID 10288420) is N-(1-adamantylmethyl)-6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinoline-5-carboxamide.
What is the SMILES notation for N-(1-adamantylmethyl)-6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinoline-5-carboxamide?
The canonical SMILES for N-(1-adamantylmethyl)-6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinoline-5-carboxamide is CNCCCN(C)c1ccc2c(C(=O)NCC34CC5CC(CC(C5)C3)C4)c(Cl)ccc2n1.
What is the InChIKey of N-(1-adamantylmethyl)-6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinoline-5-carboxamide?
The InChIKey is VYNPMMSKGWCEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN4O/c1-28-8-3-9-31(2)23-7-4-20-22(30-23)6-5-21(27)24(20)25(32)29-16-26-13-17-10-18(14-26)12-19(11-17)15-26/h4-7,17-19,28H,3,8-16H2,1-2H3,(H,29,32).
What are the key properties of N-(1-adamantylmethyl)-6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinoline-5-carboxamide?
N-(1-adamantylmethyl)-6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinoline-5-carboxamide has a molecular weight of 455.05 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinoline-5-carboxamide is sourced from PubChem (CID 10288420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).