(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

C31H32N2O — CID 11826463

IUPAC(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
SMILESC[C@H]1[C@H]2C(=O)c3ccc(N=C(c4ccccc4)c4ccccc4)cc3[C@]1(C)CCN2CC1CC1
InChIInChI=1S/C31H32N2O/c1-21-29-30(34)26-16-15-25(19-27(26)31(21,2)17-18-33(29)20-22-13-14-22)32-28(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-12,15-16,19,21-22,29H,13-14,17-18,20H2,1-2H3/t21-,29-,31+/m0/s1
InChIKeyBGOMKMZERUZBNY-GYRATPHVSA-N
MW448.61 g/mol
LogP6.43
Rot. Bonds5

About (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

(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 (PubChem CID 11826463) has the molecular formula C31H32N2O and a molecular weight of 448.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11826463
Molecular FormulaC31H32N2O
Molecular Weight448.61 g/mol
Exact Mass448.25
IUPAC Name(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
SMILESC[C@H]1[C@H]2C(=O)c3ccc(N=C(c4ccccc4)c4ccccc4)cc3[C@]1(C)CCN2CC1CC1
InChIInChI=1S/C31H32N2O/c1-21-29-30(34)26-16-15-25(19-27(26)31(21,2)17-18-33(29)20-22-13-14-22)32-28(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-12,15-16,19,21-22,29H,13-14,17-18,20H2,1-2H3/t21-,29-,31+/m0/s1
InChIKeyBGOMKMZERUZBNY-GYRATPHVSA-N
XLogP6.43
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.61
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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,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
(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-[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
(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
(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
N-[(1R,9R,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-5-nitro-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-yl]-1,1-diphenylmethanimine
CID 87444318
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1[C@H]2C(=O)c3ccc(N=C(c4ccccc4)c4ccccc4)cc3[C@]1(C)CCN2CC1CC1.
What is the InChIKey of (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?
The InChIKey is BGOMKMZERUZBNY-GYRATPHVSA-N. The full InChI is InChI=1S/C31H32N2O/c1-21-29-30(34)26-16-15-25(19-27(26)31(21,2)17-18-33(29)20-22-13-14-22)32-28(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-12,15-16,19,21-22,29H,13-14,17-18,20H2,1-2H3/t21-,29-,31+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 448.61 g/mol, XLogP of 6.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11826463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).