(3R,12S)-N,N-diethyl-2-methyl-6,11-diazatetracyclo[6.6.1.13,12.05,15]hexadeca-1(15),5,8,10,13-pentaene-13-carboxamide

C20H25N3O — CID 175863441

IUPAC(3R,12S)-N,N-diethyl-2-methyl-6,11-diazatetracyclo[6.6.1.13,12.05,15]hexadeca-1(15),5,8,10,13-pentaene-13-carboxamide
SMILESCCN(CC)C(=O)C1=CC2=C3C4=C/C=N\[C@H]1C[C@H](CC3=NC4)C2C
InChIInChI=1S/C20H25N3O/c1-4-23(5-2)20(24)16-10-15-12(3)14-8-17(16)21-7-6-13-11-22-18(9-14)19(13)15/h6-7,10,12,14,17H,4-5,8-9,11H2,1-3H3/b13-6?,21-7-/t12?,14-,17+/m1/s1
InChIKeyBJPLJIYJTWPJBS-XGZXJOGKSA-N
MW323.44 g/mol
LogP2.97
Rot. Bonds3

About (3R,12S)-N,N-diethyl-2-methyl-6,11-diazatetracyclo[6.6.1.13,12.05,15]hexadeca-1(15),5,8,10,13-pentaene-13-carboxamide

(3R,12S)-N,N-diethyl-2-methyl-6,11-diazatetracyclo[6.6.1.13,12.05,15]hexadeca-1(15),5,8,10,13-pentaene-13-carboxamide (PubChem CID 175863441) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is (3R,12S)-N,N-diethyl-2-methyl-6,11-diazatetracyclo[6.6.1.13,12.05,15]hexadeca-1(15),5,8,10,13-pentaene-13-carboxamide.

Molecular Properties

Compound Name(3R,12S)-N,N-diethyl-2-methyl-6,11-diazatetracyclo[6.6.1.13,12.05,15]hexadeca-1(15),5,8,10,13-pentaene-13-carboxamide
PubChem CID175863441
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name(3R,12S)-N,N-diethyl-2-methyl-6,11-diazatetracyclo[6.6.1.13,12.05,15]hexadeca-1(15),5,8,10,13-pentaene-13-carboxamide
SMILESCCN(CC)C(=O)C1=CC2=C3C4=C/C=N\[C@H]1C[C@H](CC3=NC4)C2C
InChIInChI=1S/C20H25N3O/c1-4-23(5-2)20(24)16-10-15-12(3)14-8-17(16)21-7-6-13-11-22-18(9-14)19(13)15/h6-7,10,12,14,17H,4-5,8-9,11H2,1-3H3/b13-6?,21-7-/t12?,14-,17+/m1/s1
InChIKeyBJPLJIYJTWPJBS-XGZXJOGKSA-N
XLogP2.97
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R,12S)-N,N-diethyl-2-methyl-6,11-diazatetracyclo[6.6.1.13,12.05,15]hexadeca-1(15),5,8,10,13-pentaene-13-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,12S)-N,N-diethyl-2-methyl-6,11-diazatetracyclo[6.6.1.13,12.05,15]hexadeca-1(15),5,8,10,13-pentaene-13-carboxamide?
The IUPAC name of (3R,12S)-N,N-diethyl-2-methyl-6,11-diazatetracyclo[6.6.1.13,12.05,15]hexadeca-1(15),5,8,10,13-pentaene-13-carboxamide (CID 175863441) is (3R,12S)-N,N-diethyl-2-methyl-6,11-diazatetracyclo[6.6.1.13,12.05,15]hexadeca-1(15),5,8,10,13-pentaene-13-carboxamide.
What is the SMILES notation for (3R,12S)-N,N-diethyl-2-methyl-6,11-diazatetracyclo[6.6.1.13,12.05,15]hexadeca-1(15),5,8,10,13-pentaene-13-carboxamide?
The canonical SMILES for (3R,12S)-N,N-diethyl-2-methyl-6,11-diazatetracyclo[6.6.1.13,12.05,15]hexadeca-1(15),5,8,10,13-pentaene-13-carboxamide is CCN(CC)C(=O)C1=CC2=C3C4=C/C=N\[C@H]1C[C@H](CC3=NC4)C2C.
What is the InChIKey of (3R,12S)-N,N-diethyl-2-methyl-6,11-diazatetracyclo[6.6.1.13,12.05,15]hexadeca-1(15),5,8,10,13-pentaene-13-carboxamide?
The InChIKey is BJPLJIYJTWPJBS-XGZXJOGKSA-N. The full InChI is InChI=1S/C20H25N3O/c1-4-23(5-2)20(24)16-10-15-12(3)14-8-17(16)21-7-6-13-11-22-18(9-14)19(13)15/h6-7,10,12,14,17H,4-5,8-9,11H2,1-3H3/b13-6?,21-7-/t12?,14-,17+/m1/s1.
What are the key properties of (3R,12S)-N,N-diethyl-2-methyl-6,11-diazatetracyclo[6.6.1.13,12.05,15]hexadeca-1(15),5,8,10,13-pentaene-13-carboxamide?
(3R,12S)-N,N-diethyl-2-methyl-6,11-diazatetracyclo[6.6.1.13,12.05,15]hexadeca-1(15),5,8,10,13-pentaene-13-carboxamide has a molecular weight of 323.44 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,12S)-N,N-diethyl-2-methyl-6,11-diazatetracyclo[6.6.1.13,12.05,15]hexadeca-1(15),5,8,10,13-pentaene-13-carboxamide is sourced from PubChem (CID 175863441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).