N-[[(1S,4S,6S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclohexanecarboxamide

C24H40N2O2 — CID 38028829

IUPACN-[[(1S,4S,6S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclohexanecarboxamide
SMILESCC1=C[C@@H](CNC(=O)C2CCCCC2)[C@H](C(C)C)C[C@H]1CC(=O)N1CCCC1
InChIInChI=1S/C24H40N2O2/c1-17(2)22-14-20(15-23(27)26-11-7-8-12-26)18(3)13-21(22)16-25-24(28)19-9-5-4-6-10-19/h13,17,19-22H,4-12,14-16H2,1-3H3,(H,25,28)/t20-,21-,22-/m0/s1
InChIKeyKAFAXUYXGUYVNO-FKBYEOEOSA-N
MW388.60 g/mol
LogP4.55
Rot. Bonds6

About N-[[(1S,4S,6S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclohexanecarboxamide

N-[[(1S,4S,6S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclohexanecarboxamide (PubChem CID 38028829) has the molecular formula C24H40N2O2 and a molecular weight of 388.60 g/mol. Its IUPAC name is N-[[(1S,4S,6S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[[(1S,4S,6S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclohexanecarboxamide
PubChem CID38028829
Molecular FormulaC24H40N2O2
Molecular Weight388.60 g/mol
Exact Mass388.31
IUPAC NameN-[[(1S,4S,6S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclohexanecarboxamide
SMILESCC1=C[C@@H](CNC(=O)C2CCCCC2)[C@H](C(C)C)C[C@H]1CC(=O)N1CCCC1
InChIInChI=1S/C24H40N2O2/c1-17(2)22-14-20(15-23(27)26-11-7-8-12-26)18(3)13-21(22)16-25-24(28)19-9-5-4-6-10-19/h13,17,19-22H,4-12,14-16H2,1-3H3,(H,25,28)/t20-,21-,22-/m0/s1
InChIKeyKAFAXUYXGUYVNO-FKBYEOEOSA-N
XLogP4.55
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.60
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[[(1S,4S,6S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclohexanecarboxamide?
The IUPAC name of N-[[(1S,4S,6S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclohexanecarboxamide (CID 38028829) is N-[[(1S,4S,6S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[[(1S,4S,6S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclohexanecarboxamide?
The canonical SMILES for N-[[(1S,4S,6S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclohexanecarboxamide is CC1=C[C@@H](CNC(=O)C2CCCCC2)[C@H](C(C)C)C[C@H]1CC(=O)N1CCCC1.
What is the InChIKey of N-[[(1S,4S,6S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclohexanecarboxamide?
The InChIKey is KAFAXUYXGUYVNO-FKBYEOEOSA-N. The full InChI is InChI=1S/C24H40N2O2/c1-17(2)22-14-20(15-23(27)26-11-7-8-12-26)18(3)13-21(22)16-25-24(28)19-9-5-4-6-10-19/h13,17,19-22H,4-12,14-16H2,1-3H3,(H,25,28)/t20-,21-,22-/m0/s1.
What are the key properties of N-[[(1S,4S,6S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclohexanecarboxamide?
N-[[(1S,4S,6S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclohexanecarboxamide has a molecular weight of 388.60 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,4S,6S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclohexanecarboxamide is sourced from PubChem (CID 38028829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).