(1'R,8'R,9'S)-N-[(2-prop-2-enylphenyl)methyl]spiro[1,3-dioxolane-2,11'-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene]-9'-carboxamide

C25H27NO3 — CID 70085734

IUPAC(1'R,8'R,9'S)-N-[(2-prop-2-enylphenyl)methyl]spiro[1,3-dioxolane-2,11'-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene]-9'-carboxamide
SMILESC=CCc1ccccc1CNC(=O)[C@H]1C[C@@H]2c3ccccc3[C@@H]1CC21OCCO1
InChIInChI=1S/C25H27NO3/c1-2-7-17-8-3-4-9-18(17)16-26-24(27)21-14-23-20-11-6-5-10-19(20)22(21)15-25(23)28-12-13-29-25/h2-6,8-11,21-23H,1,7,12-16H2,(H,26,27)/t21-,22-,23+/m0/s1
InChIKeyMOAHNRWRLHEHNT-RJGXRXQPSA-N
MW389.50 g/mol
LogP4.07
Rot. Bonds5

About (1'R,8'R,9'S)-N-[(2-prop-2-enylphenyl)methyl]spiro[1,3-dioxolane-2,11'-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene]-9'-carboxamide

(1'R,8'R,9'S)-N-[(2-prop-2-enylphenyl)methyl]spiro[1,3-dioxolane-2,11'-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene]-9'-carboxamide (PubChem CID 70085734) has the molecular formula C25H27NO3 and a molecular weight of 389.50 g/mol. Its IUPAC name is (1'R,8'R,9'S)-N-[(2-prop-2-enylphenyl)methyl]spiro[1,3-dioxolane-2,11'-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene]-9'-carboxamide.

Molecular Properties

Compound Name(1'R,8'R,9'S)-N-[(2-prop-2-enylphenyl)methyl]spiro[1,3-dioxolane-2,11'-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene]-9'-carboxamide
PubChem CID70085734
Molecular FormulaC25H27NO3
Molecular Weight389.50 g/mol
Exact Mass389.20
IUPAC Name(1'R,8'R,9'S)-N-[(2-prop-2-enylphenyl)methyl]spiro[1,3-dioxolane-2,11'-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene]-9'-carboxamide
SMILESC=CCc1ccccc1CNC(=O)[C@H]1C[C@@H]2c3ccccc3[C@@H]1CC21OCCO1
InChIInChI=1S/C25H27NO3/c1-2-7-17-8-3-4-9-18(17)16-26-24(27)21-14-23-20-11-6-5-10-19(20)22(21)15-25(23)28-12-13-29-25/h2-6,8-11,21-23H,1,7,12-16H2,(H,26,27)/t21-,22-,23+/m0/s1
InChIKeyMOAHNRWRLHEHNT-RJGXRXQPSA-N
XLogP4.07
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1'R,8'R,9'S)-N-[(2-prop-2-enylphenyl)methyl]spiro[1,3-dioxolane-2,11'-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene]-9'-carboxamide with MolForge

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Related Compounds

(1R,2S,5S,10S,14R,15R,17R,21R,23R)-N-benzyl-1,2,8,8,15,22,22-heptamethyl-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacos-11-ene-5-carboxamide
CID 155517144
(4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-N-benzyl-10,11-bis(methoxymethoxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide
CID 155541963
(1R,2S,5S,10S,14R,15R,17R,21R,23R)-N-benzyl-1,2,8,8,15,19,19,22,22-nonamethyl-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacos-11-ene-5-carboxamide
CID 155547707
N-benzyl-3-(1,4-dioxaspiro[4.5]dec-6-yl)propionamide
CID 11358583
N-benzyl-2-(2-oxo-3a,4,5,9b-tetrahydro-1H-benzo[e][1]benzofuran-1-yl)acetamide
CID 21659561
ethyl 2-(benzylamino)-3-[(1'R,8'R,9'R)-spiro[1,3-dioxolane-2,12'-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene]-9'-yl]propanoate
CID 53729072
N-benzyl-N-methyl-1-[(8'R)-spiro[1,3-dioxolane-2,11'-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene]-9'-yl]methanamine
CID 67857310
ethyl 2-(benzylamino)-3-[(1'R,8'R,9'R)-spiro[1,3-dioxolane-2,11'-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene]-9'-yl]propanoate
CID 70082490
N-[[2-(2-hydroxyethyl)phenyl]methyl]formamide;(1'R,8'R)-spiro[1,3-dioxolane-2,9'-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene]
CID 88138919
5',5'-Dimethyl-8'a-phenylspiro[1,3-dioxolane-2,6'-2,3,7,8-tetrahydroisoquinoline]-1'-one
CID 135194797
2'-benzyl-5',5'-dimethyl-8'a-phenylspiro[1,3-dioxolane-2,6'-7,8-dihydro-3H-isoquinoline]-1'-one
CID 135194847
N-[(1S)-1-phenylethyl]-2-[(1'R,4R,6S)-spiro[2,3,5-trioxatetracyclo[7.3.1.17,11.01,6]tetradecane-4,3'-cyclohexane]-1'-yl]acetamide
CID 137390446

Frequently Asked Questions

What is the IUPAC name of (1'R,8'R,9'S)-N-[(2-prop-2-enylphenyl)methyl]spiro[1,3-dioxolane-2,11'-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene]-9'-carboxamide?
The IUPAC name of (1'R,8'R,9'S)-N-[(2-prop-2-enylphenyl)methyl]spiro[1,3-dioxolane-2,11'-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene]-9'-carboxamide (CID 70085734) is (1'R,8'R,9'S)-N-[(2-prop-2-enylphenyl)methyl]spiro[1,3-dioxolane-2,11'-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene]-9'-carboxamide.
What is the SMILES notation for (1'R,8'R,9'S)-N-[(2-prop-2-enylphenyl)methyl]spiro[1,3-dioxolane-2,11'-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene]-9'-carboxamide?
The canonical SMILES for (1'R,8'R,9'S)-N-[(2-prop-2-enylphenyl)methyl]spiro[1,3-dioxolane-2,11'-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene]-9'-carboxamide is C=CCc1ccccc1CNC(=O)[C@H]1C[C@@H]2c3ccccc3[C@@H]1CC21OCCO1.
What is the InChIKey of (1'R,8'R,9'S)-N-[(2-prop-2-enylphenyl)methyl]spiro[1,3-dioxolane-2,11'-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene]-9'-carboxamide?
The InChIKey is MOAHNRWRLHEHNT-RJGXRXQPSA-N. The full InChI is InChI=1S/C25H27NO3/c1-2-7-17-8-3-4-9-18(17)16-26-24(27)21-14-23-20-11-6-5-10-19(20)22(21)15-25(23)28-12-13-29-25/h2-6,8-11,21-23H,1,7,12-16H2,(H,26,27)/t21-,22-,23+/m0/s1.
What are the key properties of (1'R,8'R,9'S)-N-[(2-prop-2-enylphenyl)methyl]spiro[1,3-dioxolane-2,11'-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene]-9'-carboxamide?
(1'R,8'R,9'S)-N-[(2-prop-2-enylphenyl)methyl]spiro[1,3-dioxolane-2,11'-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene]-9'-carboxamide has a molecular weight of 389.50 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,8'R,9'S)-N-[(2-prop-2-enylphenyl)methyl]spiro[1,3-dioxolane-2,11'-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene]-9'-carboxamide is sourced from PubChem (CID 70085734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).