(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-N-prop-2-enyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide

C23H35NO — CID 54306333

IUPAC(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-N-prop-2-enyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide
SMILESC=CCNC(=O)[C@@]1(C)CCC[C@@]2(C)C1CC=C1C=C(C(C)C)CC[C@H]12
InChIInChI=1S/C23H35NO/c1-6-14-24-21(25)23(5)13-7-12-22(4)19-10-8-17(16(2)3)15-18(19)9-11-20(22)23/h6,9,15-16,19-20H,1,7-8,10-14H2,2-5H3,(H,24,25)/t19-,20?,22-,23+/m1/s1
InChIKeySHUABQHUPBAHSU-IWTWPRECSA-N
MW341.54 g/mol
LogP5.42
Rot. Bonds4

About (1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-N-prop-2-enyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide

(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-N-prop-2-enyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide (PubChem CID 54306333) has the molecular formula C23H35NO and a molecular weight of 341.54 g/mol. Its IUPAC name is (1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-N-prop-2-enyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide.

Molecular Properties

Compound Name(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-N-prop-2-enyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide
PubChem CID54306333
Molecular FormulaC23H35NO
Molecular Weight341.54 g/mol
Exact Mass341.27
IUPAC Name(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-N-prop-2-enyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide
SMILESC=CCNC(=O)[C@@]1(C)CCC[C@@]2(C)C1CC=C1C=C(C(C)C)CC[C@H]12
InChIInChI=1S/C23H35NO/c1-6-14-24-21(25)23(5)13-7-12-22(4)19-10-8-17(16(2)3)15-18(19)9-11-20(22)23/h6,9,15-16,19-20H,1,7-8,10-14H2,2-5H3,(H,24,25)/t19-,20?,22-,23+/m1/s1
InChIKeySHUABQHUPBAHSU-IWTWPRECSA-N
XLogP5.42
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.54
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-N-prop-2-enyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide with MolForge

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Related Compounds

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CID 152137125
N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]adamantane-2-carboxamide
CID 152269764
(1S,4S,5R,9R,13R)-N-hexyl-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxamide
CID 24866274
(1S,4S,5R,9R,13R)-N-(3-aminopropyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxamide
CID 24866607
(1S,4S,5R,9R,13R)-N-(4-aminobutyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxamide
CID 24866609
N-[2-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]ethyl]adamantane-2-carboxamide
CID 162648888
N-[(3S)-3,7-dimethyloct-6-enyl]adamantane-1-carboxamide
CID 162652941
N-[(2E)-3,7-dimethylocta-2,6-dienyl]adamantane-1-carboxamide
CID 162653724
(1R,4aR,7S)-7-ethenyl-N,1,4a,7-tetramethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxamide
CID 9904976
1-Cyclohexene-1-acetamide, 4-cyclohexyl-N-ethyl-alpha-methyl-
CID 206764
(1R,4aR,7S,8aS,10aS)-N-(1-adamantylmethyl)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxamide
CID 44559244

Frequently Asked Questions

What is the IUPAC name of (1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-N-prop-2-enyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide?
The IUPAC name of (1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-N-prop-2-enyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide (CID 54306333) is (1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-N-prop-2-enyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide.
What is the SMILES notation for (1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-N-prop-2-enyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide?
The canonical SMILES for (1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-N-prop-2-enyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide is C=CCNC(=O)[C@@]1(C)CCC[C@@]2(C)C1CC=C1C=C(C(C)C)CC[C@H]12.
What is the InChIKey of (1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-N-prop-2-enyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide?
The InChIKey is SHUABQHUPBAHSU-IWTWPRECSA-N. The full InChI is InChI=1S/C23H35NO/c1-6-14-24-21(25)23(5)13-7-12-22(4)19-10-8-17(16(2)3)15-18(19)9-11-20(22)23/h6,9,15-16,19-20H,1,7-8,10-14H2,2-5H3,(H,24,25)/t19-,20?,22-,23+/m1/s1.
What are the key properties of (1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-N-prop-2-enyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide?
(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-N-prop-2-enyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide has a molecular weight of 341.54 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-N-prop-2-enyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide is sourced from PubChem (CID 54306333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).