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

C29H38N4O2 — CID 38030893

IUPACN-[[(1S,4S,6S)-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-N-methyl-2-pyridin-2-ylethanamine
SMILESCOc1ccc(-c2nnc(C[C@@H]3C[C@@H](C(C)C)[C@H](CN(C)CCc4ccccn4)C=C3C)o2)cc1
InChIInChI=1S/C29H38N4O2/c1-20(2)27-17-23(18-28-31-32-29(35-28)22-9-11-26(34-5)12-10-22)21(3)16-24(27)19-33(4)15-13-25-8-6-7-14-30-25/h6-12,14,16,20,23-24,27H,13,15,17-19H2,1-5H3/t23-,24-,27-/m0/s1
InChIKeyZWSQBOWIKMJQQB-DPZBCOQUSA-N
MW474.65 g/mol
LogP5.71
Rot. Bonds10

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

N-[[(1S,4S,6S)-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-N-methyl-2-pyridin-2-ylethanamine (PubChem CID 38030893) has the molecular formula C29H38N4O2 and a molecular weight of 474.65 g/mol. Its IUPAC name is N-[[(1S,4S,6S)-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-N-methyl-2-pyridin-2-ylethanamine.

Molecular Properties

Compound NameN-[[(1S,4S,6S)-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-N-methyl-2-pyridin-2-ylethanamine
PubChem CID38030893
Molecular FormulaC29H38N4O2
Molecular Weight474.65 g/mol
Exact Mass474.30
IUPAC NameN-[[(1S,4S,6S)-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-N-methyl-2-pyridin-2-ylethanamine
SMILESCOc1ccc(-c2nnc(C[C@@H]3C[C@@H](C(C)C)[C@H](CN(C)CCc4ccccn4)C=C3C)o2)cc1
InChIInChI=1S/C29H38N4O2/c1-20(2)27-17-23(18-28-31-32-29(35-28)22-9-11-26(34-5)12-10-22)21(3)16-24(27)19-33(4)15-13-25-8-6-7-14-30-25/h6-12,14,16,20,23-24,27H,13,15,17-19H2,1-5H3/t23-,24-,27-/m0/s1
InChIKeyZWSQBOWIKMJQQB-DPZBCOQUSA-N
XLogP5.71
TPSA64.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.65
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

3-Cyclobutyl-7-{[5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]oxy}-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 10045080
4-ethoxy-N'-[phenyl(2-pyridinyl)methylene]benzohydrazide
CID 5411787
4-[5-(4-Ethoxy-phenyl)-[1,3,4]oxadiazol-2-yl]-pyridine
CID 647166
4-[5-(4-Isobutoxy-phenyl)-[1,3,4]oxadiazol-2-yl]-pyridine
CID 647974
3-[5-(3,4-Dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]pyridine
CID 750773
2-(3,4-Diethoxyphenyl)-5-(pyridin-4-yl)-1,3,4-oxadiazole
CID 856470
2-(4-Methoxy-phenyl)-4-(5-pyridin-4-yl-[1,3,4]oxadiazol-2-yl)-quinoline
CID 1151462
4-[5-(4-Propoxy-phenyl)-[1,3,4]oxadiazol-2-yl]-pyridine
CID 647581
4-[5-(4-Benzyloxy-3-methoxy-phenyl)-[1,3,4]oxadiazol-2-yl]-pyridine
CID 656289
3-[5-(4-Methoxy-phenyl)-[1,3,4]oxadiazol-2-ylsulfanylmethyl]-pyridine
CID 3186457
(e)-4-methoxy-N'-(phenyl(pyridin-2-yl)methylene) benzohydrazide
CID 5679804
4-[5-(4-Butoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-methylpyridin-1-ium benzenesulfonate
CID 16192800

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,4S,6S)-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-N-methyl-2-pyridin-2-ylethanamine?
The IUPAC name of N-[[(1S,4S,6S)-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-N-methyl-2-pyridin-2-ylethanamine (CID 38030893) is N-[[(1S,4S,6S)-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-N-methyl-2-pyridin-2-ylethanamine.
What is the SMILES notation for N-[[(1S,4S,6S)-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-N-methyl-2-pyridin-2-ylethanamine?
The canonical SMILES for N-[[(1S,4S,6S)-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-N-methyl-2-pyridin-2-ylethanamine is COc1ccc(-c2nnc(C[C@@H]3C[C@@H](C(C)C)[C@H](CN(C)CCc4ccccn4)C=C3C)o2)cc1.
What is the InChIKey of N-[[(1S,4S,6S)-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-N-methyl-2-pyridin-2-ylethanamine?
The InChIKey is ZWSQBOWIKMJQQB-DPZBCOQUSA-N. The full InChI is InChI=1S/C29H38N4O2/c1-20(2)27-17-23(18-28-31-32-29(35-28)22-9-11-26(34-5)12-10-22)21(3)16-24(27)19-33(4)15-13-25-8-6-7-14-30-25/h6-12,14,16,20,23-24,27H,13,15,17-19H2,1-5H3/t23-,24-,27-/m0/s1.
What are the key properties of N-[[(1S,4S,6S)-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-N-methyl-2-pyridin-2-ylethanamine?
N-[[(1S,4S,6S)-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-N-methyl-2-pyridin-2-ylethanamine has a molecular weight of 474.65 g/mol, XLogP of 5.71, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,4S,6S)-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-N-methyl-2-pyridin-2-ylethanamine is sourced from PubChem (CID 38030893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).