1-[4-[(4-hydroxycyclohexyl)amino]-6-propyl-7H-cyclopenta[b]pyridin-3-yl]-3-(4-imidazol-1-ylphenyl)propan-1-one

C29H34N4O2 — CID 158899932

IUPAC1-[4-[(4-hydroxycyclohexyl)amino]-6-propyl-7H-cyclopenta[b]pyridin-3-yl]-3-(4-imidazol-1-ylphenyl)propan-1-one
SMILESCCCC1=Cc2c(ncc(C(=O)CCc3ccc(-n4ccnc4)cc3)c2NC2CCC(O)CC2)C1
InChIInChI=1S/C29H34N4O2/c1-2-3-21-16-25-27(17-21)31-18-26(29(25)32-22-7-11-24(34)12-8-22)28(35)13-6-20-4-9-23(10-5-20)33-15-14-30-19-33/h4-5,9-10,14-16,18-19,22,24,34H,2-3,6-8,11-13,17H2,1H3,(H,31,32)
InChIKeyJFHNWMHXXIQXAJ-UHFFFAOYSA-N
MW470.62 g/mol
LogP5.54
Rot. Bonds9

About 1-[4-[(4-hydroxycyclohexyl)amino]-6-propyl-7H-cyclopenta[b]pyridin-3-yl]-3-(4-imidazol-1-ylphenyl)propan-1-one

1-[4-[(4-hydroxycyclohexyl)amino]-6-propyl-7H-cyclopenta[b]pyridin-3-yl]-3-(4-imidazol-1-ylphenyl)propan-1-one (PubChem CID 158899932) has the molecular formula C29H34N4O2 and a molecular weight of 470.62 g/mol. Its IUPAC name is 1-[4-[(4-hydroxycyclohexyl)amino]-6-propyl-7H-cyclopenta[b]pyridin-3-yl]-3-(4-imidazol-1-ylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-[(4-hydroxycyclohexyl)amino]-6-propyl-7H-cyclopenta[b]pyridin-3-yl]-3-(4-imidazol-1-ylphenyl)propan-1-one
PubChem CID158899932
Molecular FormulaC29H34N4O2
Molecular Weight470.62 g/mol
Exact Mass470.27
IUPAC Name1-[4-[(4-hydroxycyclohexyl)amino]-6-propyl-7H-cyclopenta[b]pyridin-3-yl]-3-(4-imidazol-1-ylphenyl)propan-1-one
SMILESCCCC1=Cc2c(ncc(C(=O)CCc3ccc(-n4ccnc4)cc3)c2NC2CCC(O)CC2)C1
InChIInChI=1S/C29H34N4O2/c1-2-3-21-16-25-27(17-21)31-18-26(29(25)32-22-7-11-24(34)12-8-22)28(35)13-6-20-4-9-23(10-5-20)33-15-14-30-19-33/h4-5,9-10,14-16,18-19,22,24,34H,2-3,6-8,11-13,17H2,1H3,(H,31,32)
InChIKeyJFHNWMHXXIQXAJ-UHFFFAOYSA-N
XLogP5.54
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.62
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[(4-aminocyclohexyl)amino]-6-propyl-7H-cyclopenta[b]pyridin-3-yl]-3-(4-imidazol-1-ylphenyl)propan-1-one
CID 159366155
3-[(4-imidazol-1-ylphenyl)methylcarbamoylamino]-N-propylpropanamide
CID 86850589
4-(3-imidazol-1-ylanilino)cyclohexan-1-ol
CID 106593713
1-(4-butylphenyl)imidazole
CID 174821695
tert-butyl-[4-[[2-ethyl-5-[(4-imidazol-1-ylphenyl)methylcarbamoyl]-1-(methoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]carbamic acid
CID 146421632
6-hydroxy-N-[(4-imidazol-1-ylphenyl)methyl]-2,12,14,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-16-carboxamide
CID 118439981
2-[(4-imidazol-1-ylphenyl)methylamino]-N-propylacetamide
CID 43221383
4-imidazol-1-yl-N-propylbenzamide
CID 31533072
1-[4-(4-imidazol-1-ylanilino)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 154750878
N-[(4-imidazol-1-ylphenyl)methyl]-3-methoxycyclobutan-1-amine
CID 104587926
4-N-[(4-imidazol-1-ylphenyl)methyl]cyclohexane-1,4-diamine
CID 62318506
N-[(4-imidazol-1-ylphenyl)methyl]-6-(4-methylphenyl)-6-oxohexanamide
CID 166212139

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-hydroxycyclohexyl)amino]-6-propyl-7H-cyclopenta[b]pyridin-3-yl]-3-(4-imidazol-1-ylphenyl)propan-1-one?
The IUPAC name of 1-[4-[(4-hydroxycyclohexyl)amino]-6-propyl-7H-cyclopenta[b]pyridin-3-yl]-3-(4-imidazol-1-ylphenyl)propan-1-one (CID 158899932) is 1-[4-[(4-hydroxycyclohexyl)amino]-6-propyl-7H-cyclopenta[b]pyridin-3-yl]-3-(4-imidazol-1-ylphenyl)propan-1-one.
What is the SMILES notation for 1-[4-[(4-hydroxycyclohexyl)amino]-6-propyl-7H-cyclopenta[b]pyridin-3-yl]-3-(4-imidazol-1-ylphenyl)propan-1-one?
The canonical SMILES for 1-[4-[(4-hydroxycyclohexyl)amino]-6-propyl-7H-cyclopenta[b]pyridin-3-yl]-3-(4-imidazol-1-ylphenyl)propan-1-one is CCCC1=Cc2c(ncc(C(=O)CCc3ccc(-n4ccnc4)cc3)c2NC2CCC(O)CC2)C1.
What is the InChIKey of 1-[4-[(4-hydroxycyclohexyl)amino]-6-propyl-7H-cyclopenta[b]pyridin-3-yl]-3-(4-imidazol-1-ylphenyl)propan-1-one?
The InChIKey is JFHNWMHXXIQXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O2/c1-2-3-21-16-25-27(17-21)31-18-26(29(25)32-22-7-11-24(34)12-8-22)28(35)13-6-20-4-9-23(10-5-20)33-15-14-30-19-33/h4-5,9-10,14-16,18-19,22,24,34H,2-3,6-8,11-13,17H2,1H3,(H,31,32).
What are the key properties of 1-[4-[(4-hydroxycyclohexyl)amino]-6-propyl-7H-cyclopenta[b]pyridin-3-yl]-3-(4-imidazol-1-ylphenyl)propan-1-one?
1-[4-[(4-hydroxycyclohexyl)amino]-6-propyl-7H-cyclopenta[b]pyridin-3-yl]-3-(4-imidazol-1-ylphenyl)propan-1-one has a molecular weight of 470.62 g/mol, XLogP of 5.54, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-hydroxycyclohexyl)amino]-6-propyl-7H-cyclopenta[b]pyridin-3-yl]-3-(4-imidazol-1-ylphenyl)propan-1-one is sourced from PubChem (CID 158899932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).