(1S,7R)-4-benzyl-2-[(1R,4S)-3-propylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C27H29NO3 — CID 134867100

IUPAC(1S,7R)-4-benzyl-2-[(1R,4S)-3-propylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCCC1C(C(=O)C23C(=O)N(Cc4ccccc4)C(=O)C2[C@H]2C=C[C@@H]3C2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C27H29NO3/c1-2-6-21-17-9-10-18(13-17)22(21)24(29)27-20-12-11-19(14-20)23(27)25(30)28(26(27)31)15-16-7-4-3-5-8-16/h3-5,7-12,17-23H,2,6,13-15H2,1H3/t17-,18+,19+,20-,21?,22?,23?,27?/m1/s1
InChIKeyVKHDGVLSGIUYTB-YTLXFZDKSA-N
MW415.53 g/mol
LogP4.17
Rot. Bonds6

About (1S,7R)-4-benzyl-2-[(1R,4S)-3-propylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1S,7R)-4-benzyl-2-[(1R,4S)-3-propylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 134867100) has the molecular formula C27H29NO3 and a molecular weight of 415.53 g/mol. Its IUPAC name is (1S,7R)-4-benzyl-2-[(1R,4S)-3-propylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,7R)-4-benzyl-2-[(1R,4S)-3-propylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID134867100
Molecular FormulaC27H29NO3
Molecular Weight415.53 g/mol
Exact Mass415.21
IUPAC Name(1S,7R)-4-benzyl-2-[(1R,4S)-3-propylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCCC1C(C(=O)C23C(=O)N(Cc4ccccc4)C(=O)C2[C@H]2C=C[C@@H]3C2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C27H29NO3/c1-2-6-21-17-9-10-18(13-17)22(21)24(29)27-20-12-11-19(14-20)23(27)25(30)28(26(27)31)15-16-7-4-3-5-8-16/h3-5,7-12,17-23H,2,6,13-15H2,1H3/t17-,18+,19+,20-,21?,22?,23?,27?/m1/s1
InChIKeyVKHDGVLSGIUYTB-YTLXFZDKSA-N
XLogP4.17
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4'-(2-Phenylethyl)-4'-azaspiro[cyclopropane-1,10'-tricyclo[5.2.1.0~2,6~]decane]-8'-ene-3',5'-dione
CID 2856677
4-Benzyl-10-(diphenylmethylene)-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione
CID 2871449
4-Benzyl-10-cyclohexylidene-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione
CID 2962986
2-benzylhexahydro-1H-4,7-methanoisoindole-1,3-dione
CID 4523585
N-benzyl-N-butyl-3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)propanamide
CID 4608154
2-benzyl-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 2836808
2-(1-phenylethyl)hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 2932919
2,2'-(benzene-1,4-diyldimethanediyl)bis(3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione)
CID 2835780
2-(2-phenylethyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 2857021
2-benzyl-3a-methyl-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 2900942
10-(1-Methylethylidene)-4-(2-phenylethyl)-4-azatricyclo[5.2.1.0~2,6~]decane-3,5-dione
CID 3368647
N-benzyl-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-methylacetamide
CID 3713210

Frequently Asked Questions

What is the IUPAC name of (1S,7R)-4-benzyl-2-[(1R,4S)-3-propylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1S,7R)-4-benzyl-2-[(1R,4S)-3-propylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 134867100) is (1S,7R)-4-benzyl-2-[(1R,4S)-3-propylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1S,7R)-4-benzyl-2-[(1R,4S)-3-propylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,7R)-4-benzyl-2-[(1R,4S)-3-propylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CCCC1C(C(=O)C23C(=O)N(Cc4ccccc4)C(=O)C2[C@H]2C=C[C@@H]3C2)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1S,7R)-4-benzyl-2-[(1R,4S)-3-propylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is VKHDGVLSGIUYTB-YTLXFZDKSA-N. The full InChI is InChI=1S/C27H29NO3/c1-2-6-21-17-9-10-18(13-17)22(21)24(29)27-20-12-11-19(14-20)23(27)25(30)28(26(27)31)15-16-7-4-3-5-8-16/h3-5,7-12,17-23H,2,6,13-15H2,1H3/t17-,18+,19+,20-,21?,22?,23?,27?/m1/s1.
What are the key properties of (1S,7R)-4-benzyl-2-[(1R,4S)-3-propylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,7R)-4-benzyl-2-[(1R,4S)-3-propylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 415.53 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-4-benzyl-2-[(1R,4S)-3-propylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 134867100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).