(1S,13R)-3-amino-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide

C19H27N3O — CID 44577048

IUPAC(1S,13R)-3-amino-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
SMILESC[C@H]1C2Cc3ccc(C(N)=O)c(N)c3[C@@]1(C)CCN2CC1CC1
InChIInChI=1S/C19H27N3O/c1-11-15-9-13-5-6-14(18(21)23)17(20)16(13)19(11,2)7-8-22(15)10-12-3-4-12/h5-6,11-12,15H,3-4,7-10,20H2,1-2H3,(H2,21,23)/t11-,15?,19-/m0/s1
InChIKeyMUEWNLFTXXPHJW-WCFQSHCHSA-N
MW313.44 g/mol
LogP2.30
Rot. Bonds3

About (1S,13R)-3-amino-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide

(1S,13R)-3-amino-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide (PubChem CID 44577048) has the molecular formula C19H27N3O and a molecular weight of 313.44 g/mol. Its IUPAC name is (1S,13R)-3-amino-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide.

Molecular Properties

Compound Name(1S,13R)-3-amino-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
PubChem CID44577048
Molecular FormulaC19H27N3O
Molecular Weight313.44 g/mol
Exact Mass313.22
IUPAC Name(1S,13R)-3-amino-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
SMILESC[C@H]1C2Cc3ccc(C(N)=O)c(N)c3[C@@]1(C)CCN2CC1CC1
InChIInChI=1S/C19H27N3O/c1-11-15-9-13-5-6-14(18(21)23)17(20)16(13)19(11,2)7-8-22(15)10-12-3-4-12/h5-6,11-12,15H,3-4,7-10,20H2,1-2H3,(H2,21,23)/t11-,15?,19-/m0/s1
InChIKeyMUEWNLFTXXPHJW-WCFQSHCHSA-N
XLogP2.30
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,13R)-3-amino-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide?
The IUPAC name of (1S,13R)-3-amino-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide (CID 44577048) is (1S,13R)-3-amino-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide.
What is the SMILES notation for (1S,13R)-3-amino-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide?
The canonical SMILES for (1S,13R)-3-amino-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide is C[C@H]1C2Cc3ccc(C(N)=O)c(N)c3[C@@]1(C)CCN2CC1CC1.
What is the InChIKey of (1S,13R)-3-amino-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide?
The InChIKey is MUEWNLFTXXPHJW-WCFQSHCHSA-N. The full InChI is InChI=1S/C19H27N3O/c1-11-15-9-13-5-6-14(18(21)23)17(20)16(13)19(11,2)7-8-22(15)10-12-3-4-12/h5-6,11-12,15H,3-4,7-10,20H2,1-2H3,(H2,21,23)/t11-,15?,19-/m0/s1.
What are the key properties of (1S,13R)-3-amino-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide?
(1S,13R)-3-amino-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide has a molecular weight of 313.44 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13R)-3-amino-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide is sourced from PubChem (CID 44577048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).