1-[(1S,4S,6S)-3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)methanamine

C26H32N4O — CID 38030334

IUPAC1-[(1S,4S,6S)-3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)methanamine
SMILESCC1=C[C@@H](CNCc2cccnc2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2)o1
InChIInChI=1S/C26H32N4O/c1-18(2)24-13-22(14-25-29-30-26(31-25)21-9-5-4-6-10-21)19(3)12-23(24)17-28-16-20-8-7-11-27-15-20/h4-12,15,18,22-24,28H,13-14,16-17H2,1-3H3/t22-,23-,24-/m0/s1
InChIKeyCTDZLRSFKCRXKA-HJOGWXRNSA-N
MW416.57 g/mol
LogP5.32
Rot. Bonds8

About 1-[(1S,4S,6S)-3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)methanamine

1-[(1S,4S,6S)-3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)methanamine (PubChem CID 38030334) has the molecular formula C26H32N4O and a molecular weight of 416.57 g/mol. Its IUPAC name is 1-[(1S,4S,6S)-3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[(1S,4S,6S)-3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)methanamine
PubChem CID38030334
Molecular FormulaC26H32N4O
Molecular Weight416.57 g/mol
Exact Mass416.26
IUPAC Name1-[(1S,4S,6S)-3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)methanamine
SMILESCC1=C[C@@H](CNCc2cccnc2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2)o1
InChIInChI=1S/C26H32N4O/c1-18(2)24-13-22(14-25-29-30-26(31-25)21-9-5-4-6-10-21)19(3)12-23(24)17-28-16-20-8-7-11-27-15-20/h4-12,15,18,22-24,28H,13-14,16-17H2,1-3H3/t22-,23-,24-/m0/s1
InChIKeyCTDZLRSFKCRXKA-HJOGWXRNSA-N
XLogP5.32
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.57
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(1S,4S,6S)-3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)methanamine with MolForge

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Related Compounds

2-(3-Pyridyl)-5-(4-tolyl)-1,3,4-oxadiazole
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7-Phenyl-1-(5-pyridin-4-yl-[1,3,4]oxadiazol-2-yl)-heptan-1-one
CID 11631387
7-Phenyl-1-(5-pyridin-3-yl-[1,3,4]oxadiazol-2-yl)-heptan-1-one
CID 11674428
6-Phenyl-1-(5-pyridin-3-yl-[1,3,4]oxadiazol-2-yl)-hexan-1-one
CID 11587811
4-(5-Pentadecyl-1,3,4-oxadiazol-2-yl)pyridine
CID 17757647
N-(4-tert-butylphenyl)-4-(3-(5-methyl-1,3,4-oxadiazol-2-yl)pyridin-2-yl)benzamide
CID 44416415
US10464911, Example 31
CID 126507518
3-{5-[4-(Trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl}pyridine
CID 850835
4-(5-Phenyl-1,3,4-oxadiazol-2-yl)pyridine
CID 731741
Pyridine, 3-(5-phenyl-[1,3,4]oxadiazol-2-ylsulfanylmethyl)-
CID 861609
3-(5-biphenyl-4-yl-1,3,4-oxadiazol-2-yl)-N-(2-pyridin-2-ylethyl)propanamide
CID 16189789
2-(5-methyl-3-pyridin-4-yl-4H-1,2-oxazol-5-yl)-5-phenyl-1,3,4-oxadiazole
CID 16682623

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4S,6S)-3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)methanamine?
The IUPAC name of 1-[(1S,4S,6S)-3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)methanamine (CID 38030334) is 1-[(1S,4S,6S)-3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)methanamine.
What is the SMILES notation for 1-[(1S,4S,6S)-3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)methanamine?
The canonical SMILES for 1-[(1S,4S,6S)-3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)methanamine is CC1=C[C@@H](CNCc2cccnc2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2)o1.
What is the InChIKey of 1-[(1S,4S,6S)-3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)methanamine?
The InChIKey is CTDZLRSFKCRXKA-HJOGWXRNSA-N. The full InChI is InChI=1S/C26H32N4O/c1-18(2)24-13-22(14-25-29-30-26(31-25)21-9-5-4-6-10-21)19(3)12-23(24)17-28-16-20-8-7-11-27-15-20/h4-12,15,18,22-24,28H,13-14,16-17H2,1-3H3/t22-,23-,24-/m0/s1.
What are the key properties of 1-[(1S,4S,6S)-3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)methanamine?
1-[(1S,4S,6S)-3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)methanamine has a molecular weight of 416.57 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4S,6S)-3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)methanamine is sourced from PubChem (CID 38030334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).