4,4-dimethyl-N-[[(1S,5S,6R,7R)-3-(3-methylbenzoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pentanamide

C24H34N2O3 — CID 155507272

IUPAC4,4-dimethyl-N-[[(1S,5S,6R,7R)-3-(3-methylbenzoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pentanamide
SMILESCc1cccc(C(=O)N2C[C@@H]3[C@H](CNC(=O)CCC(C)(C)C)[C@H]4CC[C@]3(C2)O4)c1
InChIInChI=1S/C24H34N2O3/c1-16-6-5-7-17(12-16)22(28)26-14-19-18(20-8-11-24(19,15-26)29-20)13-25-21(27)9-10-23(2,3)4/h5-7,12,18-20H,8-11,13-15H2,1-4H3,(H,25,27)/t18-,19+,20+,24+/m0/s1
InChIKeyOOIMAKOVZSBLBP-UECWXEIQSA-N
MW398.55 g/mol
LogP3.56
Rot. Bonds5

About 4,4-dimethyl-N-[[(1S,5S,6R,7R)-3-(3-methylbenzoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pentanamide

4,4-dimethyl-N-[[(1S,5S,6R,7R)-3-(3-methylbenzoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pentanamide (PubChem CID 155507272) has the molecular formula C24H34N2O3 and a molecular weight of 398.55 g/mol. Its IUPAC name is 4,4-dimethyl-N-[[(1S,5S,6R,7R)-3-(3-methylbenzoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pentanamide.

Molecular Properties

Compound Name4,4-dimethyl-N-[[(1S,5S,6R,7R)-3-(3-methylbenzoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pentanamide
PubChem CID155507272
Molecular FormulaC24H34N2O3
Molecular Weight398.55 g/mol
Exact Mass398.26
IUPAC Name4,4-dimethyl-N-[[(1S,5S,6R,7R)-3-(3-methylbenzoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pentanamide
SMILESCc1cccc(C(=O)N2C[C@@H]3[C@H](CNC(=O)CCC(C)(C)C)[C@H]4CC[C@]3(C2)O4)c1
InChIInChI=1S/C24H34N2O3/c1-16-6-5-7-17(12-16)22(28)26-14-19-18(20-8-11-24(19,15-26)29-20)13-25-21(27)9-10-23(2,3)4/h5-7,12,18-20H,8-11,13-15H2,1-4H3,(H,25,27)/t18-,19+,20+,24+/m0/s1
InChIKeyOOIMAKOVZSBLBP-UECWXEIQSA-N
XLogP3.56
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4,4-dimethyl-N-[[(1S,5S,6R,7R)-3-(3-methylbenzoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pentanamide with MolForge

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Related Compounds

2-(3-methylphenyl)-N-[[(1S,5S,6R,7R)-3-(1H-pyrazole-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide
CID 165424147
[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-[3-(trifluoromethoxy)phenyl]methanone
CID 154823246
3-methyl-N-[[(1S,5S,6R,7R)-3-(2-methylbenzoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide
CID 155498490
[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-(3-fluoro-5-methylphenyl)methanone
CID 154820866
3,3-dimethyl-N-[[(1S,5S,6R,7R)-3-[2-(3-methylpyrazol-1-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide
CID 155495760
2-[(1S,5S,6R,7R)-6-[[3-(4-methylphenyl)propanoylamino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid
CID 155497788
N-[[(1S,5S,6R,7R)-3-cyclopentyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-(3-fluorophenyl)propanamide
CID 155503849
3-methyl-N-[[(1S,5S,6R,7R)-3-[(3-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]furan-2-carboxamide
CID 154819600
(1S,5S,6R,7R)-N-tert-butyl-6-[[(3-methylfuran-2-carbonyl)amino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carboxamide
CID 155502991
N-[[(1S,5S,6R,7R)-3-[(4-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-pyridin-4-ylpropanamide
CID 154817901
N-[[(1S,5S,6R,7R)-3-[2-(methylamino)-1,3-thiazole-4-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1H-pyrrole-3-carboxamide
CID 165421318
2-[(1S,5S,6R,7R)-6-[[3-(3-fluorophenyl)propanoylamino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid;formic acid
CID 155940485

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-N-[[(1S,5S,6R,7R)-3-(3-methylbenzoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pentanamide?
The IUPAC name of 4,4-dimethyl-N-[[(1S,5S,6R,7R)-3-(3-methylbenzoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pentanamide (CID 155507272) is 4,4-dimethyl-N-[[(1S,5S,6R,7R)-3-(3-methylbenzoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pentanamide.
What is the SMILES notation for 4,4-dimethyl-N-[[(1S,5S,6R,7R)-3-(3-methylbenzoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pentanamide?
The canonical SMILES for 4,4-dimethyl-N-[[(1S,5S,6R,7R)-3-(3-methylbenzoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pentanamide is Cc1cccc(C(=O)N2C[C@@H]3[C@H](CNC(=O)CCC(C)(C)C)[C@H]4CC[C@]3(C2)O4)c1.
What is the InChIKey of 4,4-dimethyl-N-[[(1S,5S,6R,7R)-3-(3-methylbenzoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pentanamide?
The InChIKey is OOIMAKOVZSBLBP-UECWXEIQSA-N. The full InChI is InChI=1S/C24H34N2O3/c1-16-6-5-7-17(12-16)22(28)26-14-19-18(20-8-11-24(19,15-26)29-20)13-25-21(27)9-10-23(2,3)4/h5-7,12,18-20H,8-11,13-15H2,1-4H3,(H,25,27)/t18-,19+,20+,24+/m0/s1.
What are the key properties of 4,4-dimethyl-N-[[(1S,5S,6R,7R)-3-(3-methylbenzoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pentanamide?
4,4-dimethyl-N-[[(1S,5S,6R,7R)-3-(3-methylbenzoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pentanamide has a molecular weight of 398.55 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-N-[[(1S,5S,6R,7R)-3-(3-methylbenzoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pentanamide is sourced from PubChem (CID 155507272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).