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

C28H36N4O — CID 38030361

IUPACN-methyl-N-[[(1S,4S,6S)-3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-pyridin-2-ylethanamine
SMILESCC1=C[C@@H](CN(C)CCc2ccccn2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2)o1
InChIInChI=1S/C28H36N4O/c1-20(2)26-17-23(18-27-30-31-28(33-27)22-10-6-5-7-11-22)21(3)16-24(26)19-32(4)15-13-25-12-8-9-14-29-25/h5-12,14,16,20,23-24,26H,13,15,17-19H2,1-4H3/t23-,24-,26-/m0/s1
InChIKeyBHVPGHMSDWLQBD-GNKBHMEESA-N
MW444.62 g/mol
LogP5.70
Rot. Bonds9

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

N-methyl-N-[[(1S,4S,6S)-3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-pyridin-2-ylethanamine (PubChem CID 38030361) has the molecular formula C28H36N4O and a molecular weight of 444.62 g/mol. Its IUPAC name is N-methyl-N-[[(1S,4S,6S)-3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-pyridin-2-ylethanamine.

Molecular Properties

Compound NameN-methyl-N-[[(1S,4S,6S)-3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-pyridin-2-ylethanamine
PubChem CID38030361
Molecular FormulaC28H36N4O
Molecular Weight444.62 g/mol
Exact Mass444.29
IUPAC NameN-methyl-N-[[(1S,4S,6S)-3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-pyridin-2-ylethanamine
SMILESCC1=C[C@@H](CN(C)CCc2ccccn2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2)o1
InChIInChI=1S/C28H36N4O/c1-20(2)26-17-23(18-27-30-31-28(33-27)22-10-6-5-7-11-22)21(3)16-24(26)19-32(4)15-13-25-12-8-9-14-29-25/h5-12,14,16,20,23-24,26H,13,15,17-19H2,1-4H3/t23-,24-,26-/m0/s1
InChIKeyBHVPGHMSDWLQBD-GNKBHMEESA-N
XLogP5.70
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[(1S,4S,6S)-3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-pyridin-2-ylethanamine?
The IUPAC name of N-methyl-N-[[(1S,4S,6S)-3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-pyridin-2-ylethanamine (CID 38030361) is N-methyl-N-[[(1S,4S,6S)-3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-pyridin-2-ylethanamine.
What is the SMILES notation for N-methyl-N-[[(1S,4S,6S)-3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-pyridin-2-ylethanamine?
The canonical SMILES for N-methyl-N-[[(1S,4S,6S)-3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-pyridin-2-ylethanamine is CC1=C[C@@H](CN(C)CCc2ccccn2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2)o1.
What is the InChIKey of N-methyl-N-[[(1S,4S,6S)-3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-pyridin-2-ylethanamine?
The InChIKey is BHVPGHMSDWLQBD-GNKBHMEESA-N. The full InChI is InChI=1S/C28H36N4O/c1-20(2)26-17-23(18-27-30-31-28(33-27)22-10-6-5-7-11-22)21(3)16-24(26)19-32(4)15-13-25-12-8-9-14-29-25/h5-12,14,16,20,23-24,26H,13,15,17-19H2,1-4H3/t23-,24-,26-/m0/s1.
What are the key properties of N-methyl-N-[[(1S,4S,6S)-3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-pyridin-2-ylethanamine?
N-methyl-N-[[(1S,4S,6S)-3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-pyridin-2-ylethanamine has a molecular weight of 444.62 g/mol, XLogP of 5.70, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[(1S,4S,6S)-3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-pyridin-2-ylethanamine is sourced from PubChem (CID 38030361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).