N-(1-adamantylmethyl)-5-chloro-2-[3-[(4-hydroxycyclohexyl)amino]propyl]pyridine-4-carboxamide;dihydrochloride

C26H40Cl3N3O2 — CID 141235993

IUPACN-(1-adamantylmethyl)-5-chloro-2-[3-[(4-hydroxycyclohexyl)amino]propyl]pyridine-4-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CCCNC2CCC(O)CC2)ncc1Cl
InChIInChI=1S/C26H38ClN3O2.2ClH/c27-24-15-29-21(2-1-7-28-20-3-5-22(31)6-4-20)11-23(24)25(32)30-16-26-12-17-8-18(13-26)10-19(9-17)14-26;;/h11,15,17-20,22,28,31H,1-10,12-14,16H2,(H,30,32);2*1H
InChIKeyLFEGELVWOGCTJU-UHFFFAOYSA-N
MW532.98 g/mol
LogP5.35
Rot. Bonds8

About N-(1-adamantylmethyl)-5-chloro-2-[3-[(4-hydroxycyclohexyl)amino]propyl]pyridine-4-carboxamide;dihydrochloride

N-(1-adamantylmethyl)-5-chloro-2-[3-[(4-hydroxycyclohexyl)amino]propyl]pyridine-4-carboxamide;dihydrochloride (PubChem CID 141235993) has the molecular formula C26H40Cl3N3O2 and a molecular weight of 532.98 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-5-chloro-2-[3-[(4-hydroxycyclohexyl)amino]propyl]pyridine-4-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-5-chloro-2-[3-[(4-hydroxycyclohexyl)amino]propyl]pyridine-4-carboxamide;dihydrochloride
PubChem CID141235993
Molecular FormulaC26H40Cl3N3O2
Molecular Weight532.98 g/mol
Exact Mass531.22
IUPAC NameN-(1-adamantylmethyl)-5-chloro-2-[3-[(4-hydroxycyclohexyl)amino]propyl]pyridine-4-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CCCNC2CCC(O)CC2)ncc1Cl
InChIInChI=1S/C26H38ClN3O2.2ClH/c27-24-15-29-21(2-1-7-28-20-3-5-22(31)6-4-20)11-23(24)25(32)30-16-26-12-17-8-18(13-26)10-19(9-17)14-26;;/h11,15,17-20,22,28,31H,1-10,12-14,16H2,(H,30,32);2*1H
InChIKeyLFEGELVWOGCTJU-UHFFFAOYSA-N
XLogP5.35
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.98
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1-adamantylmethyl)-5-chloro-2-[3-[(3-hydroxy-2,2-dimethylpropyl)amino]propyl]pyridine-4-carboxamide
CID 10204118
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N-(1-adamantylmethyl)-5-[3-(tert-butylamino)propyl]-2-chlorobenzamide
CID 10295424
N-(1-adamantylmethyl)-2-chloro-5-[3-(2-fluoroethylamino)propyl]benzamide
CID 10136060
3-(1-adamantylmethylcarbamoyl)-4-chlorobenzoic acid
CID 18381486
N-(1-adamantylmethyl)-5-[3-[(2-amino-2-methylpropyl)amino]propyl]-2-chlorobenzamide
CID 10298759
N-(1-adamantylmethyl)-2-chloro-5-(methylamino)benzamide
CID 20670042
2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-(1-tricyclo[4.3.1.13,8]undecanylmethyl)benzamide
CID 58860768
N-(1-adamantylmethyl)-2-chloro-5-[2-(dimethylamino)ethoxy]benzamide
CID 20670038
N-(1-adamantylmethyl)-3-(cyclopropylamino)propanamide
CID 61259809
N-(1-adamantylmethyl)-5-[2-(2-aminoethylsulfanyl)ethoxy]-2-chlorobenzamide;hydrochloride
CID 10276272
N-(1-adamantylmethyl)-2-chloro-5-[3-(3-hydroxypropylsulfinyl)propoxy]benzamide
CID 10183534

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-5-chloro-2-[3-[(4-hydroxycyclohexyl)amino]propyl]pyridine-4-carboxamide;dihydrochloride?
The IUPAC name of N-(1-adamantylmethyl)-5-chloro-2-[3-[(4-hydroxycyclohexyl)amino]propyl]pyridine-4-carboxamide;dihydrochloride (CID 141235993) is N-(1-adamantylmethyl)-5-chloro-2-[3-[(4-hydroxycyclohexyl)amino]propyl]pyridine-4-carboxamide;dihydrochloride.
What is the SMILES notation for N-(1-adamantylmethyl)-5-chloro-2-[3-[(4-hydroxycyclohexyl)amino]propyl]pyridine-4-carboxamide;dihydrochloride?
The canonical SMILES for N-(1-adamantylmethyl)-5-chloro-2-[3-[(4-hydroxycyclohexyl)amino]propyl]pyridine-4-carboxamide;dihydrochloride is Cl.Cl.O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CCCNC2CCC(O)CC2)ncc1Cl.
What is the InChIKey of N-(1-adamantylmethyl)-5-chloro-2-[3-[(4-hydroxycyclohexyl)amino]propyl]pyridine-4-carboxamide;dihydrochloride?
The InChIKey is LFEGELVWOGCTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38ClN3O2.2ClH/c27-24-15-29-21(2-1-7-28-20-3-5-22(31)6-4-20)11-23(24)25(32)30-16-26-12-17-8-18(13-26)10-19(9-17)14-26;;/h11,15,17-20,22,28,31H,1-10,12-14,16H2,(H,30,32);2*1H.
What are the key properties of N-(1-adamantylmethyl)-5-chloro-2-[3-[(4-hydroxycyclohexyl)amino]propyl]pyridine-4-carboxamide;dihydrochloride?
N-(1-adamantylmethyl)-5-chloro-2-[3-[(4-hydroxycyclohexyl)amino]propyl]pyridine-4-carboxamide;dihydrochloride has a molecular weight of 532.98 g/mol, XLogP of 5.35, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-5-chloro-2-[3-[(4-hydroxycyclohexyl)amino]propyl]pyridine-4-carboxamide;dihydrochloride is sourced from PubChem (CID 141235993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).