N-[[(1S,4S,6S)-3-methyl-4-[2-[methyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide

C27H35N3O2 — CID 38029234

IUPACN-[[(1S,4S,6S)-3-methyl-4-[2-[methyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide
SMILESCC1=C[C@@H](CNC(=O)c2ccccc2)[C@H](C(C)C)C[C@H]1CC(=O)N(C)Cc1cccnc1
InChIInChI=1S/C27H35N3O2/c1-19(2)25-14-23(15-26(31)30(4)18-21-9-8-12-28-16-21)20(3)13-24(25)17-29-27(32)22-10-6-5-7-11-22/h5-13,16,19,23-25H,14-15,17-18H2,1-4H3,(H,29,32)/t23-,24-,25-/m0/s1
InChIKeySTYVLMVUBHYLMR-SDHOMARFSA-N
MW433.60 g/mol
LogP4.71
Rot. Bonds8

About N-[[(1S,4S,6S)-3-methyl-4-[2-[methyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide

N-[[(1S,4S,6S)-3-methyl-4-[2-[methyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide (PubChem CID 38029234) has the molecular formula C27H35N3O2 and a molecular weight of 433.60 g/mol. Its IUPAC name is N-[[(1S,4S,6S)-3-methyl-4-[2-[methyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[(1S,4S,6S)-3-methyl-4-[2-[methyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide
PubChem CID38029234
Molecular FormulaC27H35N3O2
Molecular Weight433.60 g/mol
Exact Mass433.27
IUPAC NameN-[[(1S,4S,6S)-3-methyl-4-[2-[methyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide
SMILESCC1=C[C@@H](CNC(=O)c2ccccc2)[C@H](C(C)C)C[C@H]1CC(=O)N(C)Cc1cccnc1
InChIInChI=1S/C27H35N3O2/c1-19(2)25-14-23(15-26(31)30(4)18-21-9-8-12-28-16-21)20(3)13-24(25)17-29-27(32)22-10-6-5-7-11-22/h5-13,16,19,23-25H,14-15,17-18H2,1-4H3,(H,29,32)/t23-,24-,25-/m0/s1
InChIKeySTYVLMVUBHYLMR-SDHOMARFSA-N
XLogP4.71
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[[(1S,4S,6S)-3-methyl-4-[2-[methyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide with MolForge

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Related Compounds

N-[[(1S,4S,6S)-4-[2-[benzyl(methyl)amino]-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyrimidine-5-carboxamide
CID 38027188
2-[(1S,4S,5S)-4-(benzenesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide
CID 38029086
2-[(1S,4S,5S)-4-(cyanomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide
CID 38030043
N-[2-[methyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]benzamide
CID 110743929
N-methyl-2-phenyl-N-(pyridin-3-ylmethyl)acetamide
CID 110724689
2-(cyclopropylmethylamino)-N-methyl-N-(pyridin-3-ylmethyl)acetamide;dihydrochloride
CID 119958237
4-bromo-N-[3-[methyl(pyridin-3-ylmethyl)amino]-3-oxopropyl]benzamide
CID 78770733
N-[4-[(4-ethylphenyl)methyl-(pyridin-3-ylmethyl)amino]-4-oxobutan-2-yl]benzamide
CID 47785477
N-methyl-2-(methylamino)-N-(pyridin-3-ylmethyl)acetamide
CID 43563676
2-chloro-N-methyl-N-(pyridin-3-ylmethyl)acetamide
CID 19420340
3-amino-N-methyl-N-(pyridin-3-ylmethyl)butanamide;dihydrochloride
CID 119958236
4-tert-butyl-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 86932717

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,4S,6S)-3-methyl-4-[2-[methyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide?
The IUPAC name of N-[[(1S,4S,6S)-3-methyl-4-[2-[methyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide (CID 38029234) is N-[[(1S,4S,6S)-3-methyl-4-[2-[methyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide.
What is the SMILES notation for N-[[(1S,4S,6S)-3-methyl-4-[2-[methyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide?
The canonical SMILES for N-[[(1S,4S,6S)-3-methyl-4-[2-[methyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide is CC1=C[C@@H](CNC(=O)c2ccccc2)[C@H](C(C)C)C[C@H]1CC(=O)N(C)Cc1cccnc1.
What is the InChIKey of N-[[(1S,4S,6S)-3-methyl-4-[2-[methyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide?
The InChIKey is STYVLMVUBHYLMR-SDHOMARFSA-N. The full InChI is InChI=1S/C27H35N3O2/c1-19(2)25-14-23(15-26(31)30(4)18-21-9-8-12-28-16-21)20(3)13-24(25)17-29-27(32)22-10-6-5-7-11-22/h5-13,16,19,23-25H,14-15,17-18H2,1-4H3,(H,29,32)/t23-,24-,25-/m0/s1.
What are the key properties of N-[[(1S,4S,6S)-3-methyl-4-[2-[methyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide?
N-[[(1S,4S,6S)-3-methyl-4-[2-[methyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide has a molecular weight of 433.60 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,4S,6S)-3-methyl-4-[2-[methyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide is sourced from PubChem (CID 38029234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).