(13R)-13-[4-(dimethylamino)phenyl]-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one

C19H21N5O — CID 136907614

IUPAC(13R)-13-[4-(dimethylamino)phenyl]-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one
SMILESCc1cc(C)n2nc3c(c2n1)[C@@H](c1ccc(N(C)C)cc1)CC(=O)N3
InChIInChI=1S/C19H21N5O/c1-11-9-12(2)24-19(20-11)17-15(10-16(25)21-18(17)22-24)13-5-7-14(8-6-13)23(3)4/h5-9,15H,10H2,1-4H3,(H,21,22,25)/t15-/m1/s1
InChIKeyCOYWWINUXLCFNC-OAHLLOKOSA-N
MW335.41 g/mol
LogP2.89
Rot. Bonds2

About (13R)-13-[4-(dimethylamino)phenyl]-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one

(13R)-13-[4-(dimethylamino)phenyl]-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one (PubChem CID 136907614) has the molecular formula C19H21N5O and a molecular weight of 335.41 g/mol. Its IUPAC name is (13R)-13-[4-(dimethylamino)phenyl]-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one.

Molecular Properties

Compound Name(13R)-13-[4-(dimethylamino)phenyl]-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one
PubChem CID136907614
Molecular FormulaC19H21N5O
Molecular Weight335.41 g/mol
Exact Mass335.17
IUPAC Name(13R)-13-[4-(dimethylamino)phenyl]-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one
SMILESCc1cc(C)n2nc3c(c2n1)[C@@H](c1ccc(N(C)C)cc1)CC(=O)N3
InChIInChI=1S/C19H21N5O/c1-11-9-12(2)24-19(20-11)17-15(10-16(25)21-18(17)22-24)13-5-7-14(8-6-13)23(3)4/h5-9,15H,10H2,1-4H3,(H,21,22,25)/t15-/m1/s1
InChIKeyCOYWWINUXLCFNC-OAHLLOKOSA-N
XLogP2.89
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (13R)-13-[4-(dimethylamino)phenyl]-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one?
The IUPAC name of (13R)-13-[4-(dimethylamino)phenyl]-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one (CID 136907614) is (13R)-13-[4-(dimethylamino)phenyl]-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one.
What is the SMILES notation for (13R)-13-[4-(dimethylamino)phenyl]-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one?
The canonical SMILES for (13R)-13-[4-(dimethylamino)phenyl]-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one is Cc1cc(C)n2nc3c(c2n1)[C@@H](c1ccc(N(C)C)cc1)CC(=O)N3.
What is the InChIKey of (13R)-13-[4-(dimethylamino)phenyl]-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one?
The InChIKey is COYWWINUXLCFNC-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H21N5O/c1-11-9-12(2)24-19(20-11)17-15(10-16(25)21-18(17)22-24)13-5-7-14(8-6-13)23(3)4/h5-9,15H,10H2,1-4H3,(H,21,22,25)/t15-/m1/s1.
What are the key properties of (13R)-13-[4-(dimethylamino)phenyl]-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one?
(13R)-13-[4-(dimethylamino)phenyl]-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one has a molecular weight of 335.41 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-13-[4-(dimethylamino)phenyl]-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one is sourced from PubChem (CID 136907614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).