(1R,13R)-10-(cyclopropylmethyl)-4-isocyano-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one

C19H22N2O — CID 140767726

IUPAC(1R,13R)-10-(cyclopropylmethyl)-4-isocyano-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
SMILES[C-]#[N+]c1ccc2c(c1)[C@]1(C)CCN(CC3CC3)C(C2=O)[C@@H]1C
InChIInChI=1S/C19H22N2O/c1-12-17-18(22)15-7-6-14(20-3)10-16(15)19(12,2)8-9-21(17)11-13-4-5-13/h6-7,10,12-13,17H,4-5,8-9,11H2,1-2H3/t12-,17?,19+/m0/s1
InChIKeyIGPLMYAXEVNRBJ-HIFNOKKUSA-N
MW294.40 g/mol
LogP3.81
Rot. Bonds2

About (1R,13R)-10-(cyclopropylmethyl)-4-isocyano-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one

(1R,13R)-10-(cyclopropylmethyl)-4-isocyano-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one (PubChem CID 140767726) has the molecular formula C19H22N2O and a molecular weight of 294.40 g/mol. Its IUPAC name is (1R,13R)-10-(cyclopropylmethyl)-4-isocyano-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one.

Molecular Properties

Compound Name(1R,13R)-10-(cyclopropylmethyl)-4-isocyano-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
PubChem CID140767726
Molecular FormulaC19H22N2O
Molecular Weight294.40 g/mol
Exact Mass294.17
IUPAC Name(1R,13R)-10-(cyclopropylmethyl)-4-isocyano-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
SMILES[C-]#[N+]c1ccc2c(c1)[C@]1(C)CCN(CC3CC3)C(C2=O)[C@@H]1C
InChIInChI=1S/C19H22N2O/c1-12-17-18(22)15-7-6-14(20-3)10-16(15)19(12,2)8-9-21(17)11-13-4-5-13/h6-7,10,12-13,17H,4-5,8-9,11H2,1-2H3/t12-,17?,19+/m0/s1
InChIKeyIGPLMYAXEVNRBJ-HIFNOKKUSA-N
XLogP3.81
TPSA24.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,13R)-4-amino-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
CID 10334091
(1S,9S)-10-(cyclopropylmethyl)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
CID 71167643
(1R,9R,13S)-10-(cyclopropylmethyl)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
CID 50909104
(1R,9S,13R)-10-(cyclopropylmethyl)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one;hydrochloride
CID 3054740
(1R,9S,13R)-4-(benzhydrylideneamino)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
CID 11826463
(1R,13R)-10-(cyclopropylmethyl)-4-[4-(3-hydroxypropylamino)anilino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
CID 130400407
(1S,9S,13R)-10-(cyclopropylmethyl)-4-hydroxy-5-(methoxymethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
CID 130400397
13-(cyclopropylmethyl)-1,16-dimethyl-7-thia-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-11-one
CID 118110416
(1R,13R)-10-(cyclopropylmethyl)-4-[4-(2-hydroxyethoxy)anilino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
CID 130400437
(1S,9S,14R)-4-(benzylamino)-10-(cyclopropylmethyl)-1,14-dimethyl-10-azatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-8-one
CID 130396055
(1R,13R)-10-(cyclopropylmethyl)-4-[2-(3-methoxypropyl)anilino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
CID 158341075
(1R,9S,13R)-10-(cyclopropylmethyl)-4-[4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]anilino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one;hydrochloride
CID 126483071

Frequently Asked Questions

What is the IUPAC name of (1R,13R)-10-(cyclopropylmethyl)-4-isocyano-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one?
The IUPAC name of (1R,13R)-10-(cyclopropylmethyl)-4-isocyano-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one (CID 140767726) is (1R,13R)-10-(cyclopropylmethyl)-4-isocyano-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one.
What is the SMILES notation for (1R,13R)-10-(cyclopropylmethyl)-4-isocyano-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one?
The canonical SMILES for (1R,13R)-10-(cyclopropylmethyl)-4-isocyano-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one is [C-]#[N+]c1ccc2c(c1)[C@]1(C)CCN(CC3CC3)C(C2=O)[C@@H]1C.
What is the InChIKey of (1R,13R)-10-(cyclopropylmethyl)-4-isocyano-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one?
The InChIKey is IGPLMYAXEVNRBJ-HIFNOKKUSA-N. The full InChI is InChI=1S/C19H22N2O/c1-12-17-18(22)15-7-6-14(20-3)10-16(15)19(12,2)8-9-21(17)11-13-4-5-13/h6-7,10,12-13,17H,4-5,8-9,11H2,1-2H3/t12-,17?,19+/m0/s1.
What are the key properties of (1R,13R)-10-(cyclopropylmethyl)-4-isocyano-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one?
(1R,13R)-10-(cyclopropylmethyl)-4-isocyano-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one has a molecular weight of 294.40 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,13R)-10-(cyclopropylmethyl)-4-isocyano-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one is sourced from PubChem (CID 140767726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).