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

C23H33N3O3 — CID 38028126

IUPACN-[[(1S,4S,6S)-3-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyridine-4-carboxamide
SMILESCC1=C[C@@H](CNC(=O)c2ccncc2)[C@H](C(C)C)C[C@H]1CC(=O)N1CCOCC1
InChIInChI=1S/C23H33N3O3/c1-16(2)21-13-19(14-22(27)26-8-10-29-11-9-26)17(3)12-20(21)15-25-23(28)18-4-6-24-7-5-18/h4-7,12,16,19-21H,8-11,13-15H2,1-3H3,(H,25,28)/t19-,20-,21-/m0/s1
InChIKeySJOCBVLRYKNBPB-ACRUOGEOSA-N
MW399.54 g/mol
LogP2.91
Rot. Bonds6

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

N-[[(1S,4S,6S)-3-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyridine-4-carboxamide (PubChem CID 38028126) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is N-[[(1S,4S,6S)-3-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[[(1S,4S,6S)-3-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyridine-4-carboxamide
PubChem CID38028126
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC NameN-[[(1S,4S,6S)-3-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyridine-4-carboxamide
SMILESCC1=C[C@@H](CNC(=O)c2ccncc2)[C@H](C(C)C)C[C@H]1CC(=O)N1CCOCC1
InChIInChI=1S/C23H33N3O3/c1-16(2)21-13-19(14-22(27)26-8-10-29-11-9-26)17(3)12-20(21)15-25-23(28)18-4-6-24-7-5-18/h4-7,12,16,19-21H,8-11,13-15H2,1-3H3,(H,25,28)/t19-,20-,21-/m0/s1
InChIKeySJOCBVLRYKNBPB-ACRUOGEOSA-N
XLogP2.91
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-morpholin-4-yl-2-oxoethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyridine-4-carboxamide?
The IUPAC name of N-[[(1S,4S,6S)-3-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyridine-4-carboxamide (CID 38028126) is N-[[(1S,4S,6S)-3-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[[(1S,4S,6S)-3-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyridine-4-carboxamide?
The canonical SMILES for N-[[(1S,4S,6S)-3-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyridine-4-carboxamide is CC1=C[C@@H](CNC(=O)c2ccncc2)[C@H](C(C)C)C[C@H]1CC(=O)N1CCOCC1.
What is the InChIKey of N-[[(1S,4S,6S)-3-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyridine-4-carboxamide?
The InChIKey is SJOCBVLRYKNBPB-ACRUOGEOSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-16(2)21-13-19(14-22(27)26-8-10-29-11-9-26)17(3)12-20(21)15-25-23(28)18-4-6-24-7-5-18/h4-7,12,16,19-21H,8-11,13-15H2,1-3H3,(H,25,28)/t19-,20-,21-/m0/s1.
What are the key properties of N-[[(1S,4S,6S)-3-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyridine-4-carboxamide?
N-[[(1S,4S,6S)-3-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyridine-4-carboxamide has a molecular weight of 399.54 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,4S,6S)-3-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 38028126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).