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

C27H34N4O2 — CID 38030847

IUPAC1-[(1S,4S,6S)-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)methanamine
SMILESCOc1ccc(-c2nnc(C[C@@H]3C[C@@H](C(C)C)[C@H](CNCc4cccnc4)C=C3C)o2)cc1
InChIInChI=1S/C27H34N4O2/c1-18(2)25-13-22(19(3)12-23(25)17-29-16-20-6-5-11-28-15-20)14-26-30-31-27(33-26)21-7-9-24(32-4)10-8-21/h5-12,15,18,22-23,25,29H,13-14,16-17H2,1-4H3/t22-,23-,25-/m0/s1
InChIKeyYDJNSGAAQGAZCE-LSQMVHIFSA-N
MW446.60 g/mol
LogP5.33
Rot. Bonds9

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

1-[(1S,4S,6S)-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)methanamine (PubChem CID 38030847) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 1-[(1S,4S,6S)-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[(1S,4S,6S)-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)methanamine
PubChem CID38030847
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC Name1-[(1S,4S,6S)-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)methanamine
SMILESCOc1ccc(-c2nnc(C[C@@H]3C[C@@H](C(C)C)[C@H](CNCc4cccnc4)C=C3C)o2)cc1
InChIInChI=1S/C27H34N4O2/c1-18(2)25-13-22(19(3)12-23(25)17-29-16-20-6-5-11-28-15-20)14-26-30-31-27(33-26)21-7-9-24(32-4)10-8-21/h5-12,15,18,22-23,25,29H,13-14,16-17H2,1-4H3/t22-,23-,25-/m0/s1
InChIKeyYDJNSGAAQGAZCE-LSQMVHIFSA-N
XLogP5.33
TPSA73.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.60
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

CID 6867032
CID 6867032
CID 6881724
CID 6881724
CID 6875148
CID 6875148
CID 647166
CID 647166
CID 647974
CID 647974
CID 750773
CID 750773
CID 856470
CID 856470
CID 6870620
CID 6870620
CID 647581
CID 647581
CID 652865
CID 652865
CID 656289
CID 656289
CID 2526579
CID 2526579

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4S,6S)-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)methanamine?
The IUPAC name of 1-[(1S,4S,6S)-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)methanamine (CID 38030847) is 1-[(1S,4S,6S)-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)methanamine.
What is the SMILES notation for 1-[(1S,4S,6S)-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)methanamine?
The canonical SMILES for 1-[(1S,4S,6S)-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)methanamine is COc1ccc(-c2nnc(C[C@@H]3C[C@@H](C(C)C)[C@H](CNCc4cccnc4)C=C3C)o2)cc1.
What is the InChIKey of 1-[(1S,4S,6S)-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)methanamine?
The InChIKey is YDJNSGAAQGAZCE-LSQMVHIFSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-18(2)25-13-22(19(3)12-23(25)17-29-16-20-6-5-11-28-15-20)14-26-30-31-27(33-26)21-7-9-24(32-4)10-8-21/h5-12,15,18,22-23,25,29H,13-14,16-17H2,1-4H3/t22-,23-,25-/m0/s1.
What are the key properties of 1-[(1S,4S,6S)-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)methanamine?
1-[(1S,4S,6S)-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)methanamine has a molecular weight of 446.60 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4S,6S)-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)methanamine is sourced from PubChem (CID 38030847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).