4-cyano-N-[[(1S,4S,6S)-3-methyl-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide

C27H38N4O3 — CID 38027105

IUPAC4-cyano-N-[[(1S,4S,6S)-3-methyl-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide
SMILESCC1=C[C@@H](CNC(=O)c2ccc(C#N)cc2)[C@H](C(C)C)C[C@H]1CC(=O)NCCN1CCOCC1
InChIInChI=1S/C27H38N4O3/c1-19(2)25-15-23(16-26(32)29-8-9-31-10-12-34-13-11-31)20(3)14-24(25)18-30-27(33)22-6-4-21(17-28)5-7-22/h4-7,14,19,23-25H,8-13,15-16,18H2,1-3H3,(H,29,32)(H,30,33)/t23-,24-,25-/m0/s1
InChIKeyPWZWGNUVFGTEBA-SDHOMARFSA-N
MW466.63 g/mol
LogP2.98
Rot. Bonds9

About 4-cyano-N-[[(1S,4S,6S)-3-methyl-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide

4-cyano-N-[[(1S,4S,6S)-3-methyl-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide (PubChem CID 38027105) has the molecular formula C27H38N4O3 and a molecular weight of 466.63 g/mol. Its IUPAC name is 4-cyano-N-[[(1S,4S,6S)-3-methyl-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[[(1S,4S,6S)-3-methyl-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide
PubChem CID38027105
Molecular FormulaC27H38N4O3
Molecular Weight466.63 g/mol
Exact Mass466.29
IUPAC Name4-cyano-N-[[(1S,4S,6S)-3-methyl-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide
SMILESCC1=C[C@@H](CNC(=O)c2ccc(C#N)cc2)[C@H](C(C)C)C[C@H]1CC(=O)NCCN1CCOCC1
InChIInChI=1S/C27H38N4O3/c1-19(2)25-15-23(16-26(32)29-8-9-31-10-12-34-13-11-31)20(3)14-24(25)18-30-27(33)22-6-4-21(17-28)5-7-22/h4-7,14,19,23-25H,8-13,15-16,18H2,1-3H3,(H,29,32)(H,30,33)/t23-,24-,25-/m0/s1
InChIKeyPWZWGNUVFGTEBA-SDHOMARFSA-N
XLogP2.98
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.63
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethyl-N-[[(1S,4S,6S)-3-methyl-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]butanamide
CID 38027098
ethyl 2-[(1S,4S,5S)-4-[[(4-cyanobenzoyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate
CID 38029812
2-[(1S,4S,5S)-4-[[(4-methoxyphenyl)carbamoylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 38027036
4-methyl-N-[[(1S,4S,6S)-3-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide
CID 38028219
4-cyano-N-[[(1S,4S,6S)-3-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzenesulfonamide
CID 38028098
3-methoxy-N-[[(1S,4S,6S)-3-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propanamide
CID 38028132
4-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 803484
1-N-(4-cyanophenyl)-2-N-(2-morpholin-4-ylethyl)cyclopropane-1,2-dicarboxamide
CID 109133953
N-(2-morpholin-4-ylethyl)-4-propan-2-yloxybenzamide
CID 6471257
N-(2-morpholin-4-ylethyl)-4-[(propan-2-ylamino)methyl]benzamide
CID 89495259
4-amino-N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]benzamide
CID 119863887
N-(2-morpholin-4-ylethyl)-4-propoxybenzamide chloride
CID 53352023

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[[(1S,4S,6S)-3-methyl-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide?
The IUPAC name of 4-cyano-N-[[(1S,4S,6S)-3-methyl-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide (CID 38027105) is 4-cyano-N-[[(1S,4S,6S)-3-methyl-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide.
What is the SMILES notation for 4-cyano-N-[[(1S,4S,6S)-3-methyl-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide?
The canonical SMILES for 4-cyano-N-[[(1S,4S,6S)-3-methyl-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide is CC1=C[C@@H](CNC(=O)c2ccc(C#N)cc2)[C@H](C(C)C)C[C@H]1CC(=O)NCCN1CCOCC1.
What is the InChIKey of 4-cyano-N-[[(1S,4S,6S)-3-methyl-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide?
The InChIKey is PWZWGNUVFGTEBA-SDHOMARFSA-N. The full InChI is InChI=1S/C27H38N4O3/c1-19(2)25-15-23(16-26(32)29-8-9-31-10-12-34-13-11-31)20(3)14-24(25)18-30-27(33)22-6-4-21(17-28)5-7-22/h4-7,14,19,23-25H,8-13,15-16,18H2,1-3H3,(H,29,32)(H,30,33)/t23-,24-,25-/m0/s1.
What are the key properties of 4-cyano-N-[[(1S,4S,6S)-3-methyl-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide?
4-cyano-N-[[(1S,4S,6S)-3-methyl-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide has a molecular weight of 466.63 g/mol, XLogP of 2.98, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[[(1S,4S,6S)-3-methyl-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide is sourced from PubChem (CID 38027105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).