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

C27H40N4O2 — CID 38030608

IUPACN-[[(1S,4S,6S)-3-methyl-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-morpholin-4-ylethanamine
SMILESCC1=C[C@@H](CNCCN2CCOCC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc(C)cc2)o1
InChIInChI=1S/C27H40N4O2/c1-19(2)25-16-23(17-26-29-30-27(33-26)22-7-5-20(3)6-8-22)21(4)15-24(25)18-28-9-10-31-11-13-32-14-12-31/h5-8,15,19,23-25,28H,9-14,16-18H2,1-4H3/t23-,24-,25-/m0/s1
InChIKeyLOABNAOCKSARSU-SDHOMARFSA-N
MW452.64 g/mol
LogP4.36
Rot. Bonds9

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

N-[[(1S,4S,6S)-3-methyl-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-morpholin-4-ylethanamine (PubChem CID 38030608) has the molecular formula C27H40N4O2 and a molecular weight of 452.64 g/mol. Its IUPAC name is N-[[(1S,4S,6S)-3-methyl-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-morpholin-4-ylethanamine.

Molecular Properties

Compound NameN-[[(1S,4S,6S)-3-methyl-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-morpholin-4-ylethanamine
PubChem CID38030608
Molecular FormulaC27H40N4O2
Molecular Weight452.64 g/mol
Exact Mass452.32
IUPAC NameN-[[(1S,4S,6S)-3-methyl-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-morpholin-4-ylethanamine
SMILESCC1=C[C@@H](CNCCN2CCOCC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc(C)cc2)o1
InChIInChI=1S/C27H40N4O2/c1-19(2)25-16-23(17-26-29-30-27(33-26)22-7-5-20(3)6-8-22)21(4)15-24(25)18-28-9-10-31-11-13-32-14-12-31/h5-8,15,19,23-25,28H,9-14,16-18H2,1-4H3/t23-,24-,25-/m0/s1
InChIKeyLOABNAOCKSARSU-SDHOMARFSA-N
XLogP4.36
TPSA63.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.64
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,4S,6S)-3-methyl-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-morpholin-4-ylethanamine?
The IUPAC name of N-[[(1S,4S,6S)-3-methyl-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-morpholin-4-ylethanamine (CID 38030608) is N-[[(1S,4S,6S)-3-methyl-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-morpholin-4-ylethanamine.
What is the SMILES notation for N-[[(1S,4S,6S)-3-methyl-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-morpholin-4-ylethanamine?
The canonical SMILES for N-[[(1S,4S,6S)-3-methyl-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-morpholin-4-ylethanamine is CC1=C[C@@H](CNCCN2CCOCC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc(C)cc2)o1.
What is the InChIKey of N-[[(1S,4S,6S)-3-methyl-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-morpholin-4-ylethanamine?
The InChIKey is LOABNAOCKSARSU-SDHOMARFSA-N. The full InChI is InChI=1S/C27H40N4O2/c1-19(2)25-16-23(17-26-29-30-27(33-26)22-7-5-20(3)6-8-22)21(4)15-24(25)18-28-9-10-31-11-13-32-14-12-31/h5-8,15,19,23-25,28H,9-14,16-18H2,1-4H3/t23-,24-,25-/m0/s1.
What are the key properties of N-[[(1S,4S,6S)-3-methyl-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-morpholin-4-ylethanamine?
N-[[(1S,4S,6S)-3-methyl-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-morpholin-4-ylethanamine has a molecular weight of 452.64 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,4S,6S)-3-methyl-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-morpholin-4-ylethanamine is sourced from PubChem (CID 38030608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).