(5R,6R,9S,13S)-N-ethyl-6-[4-(methylamino)-4-oxobutyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carboxamide

C19H34N4O2 — CID 110194908

IUPAC(5R,6R,9S,13S)-N-ethyl-6-[4-(methylamino)-4-oxobutyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carboxamide
SMILESCCNC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NC
InChIInChI=1S/C19H34N4O2/c1-3-21-19(25)23-13-14-7-5-11-22-12-6-8-15(18(14)22)16(23)9-4-10-17(24)20-2/h14-16,18H,3-13H2,1-2H3,(H,20,24)(H,21,25)/t14-,15+,16+,18-/m0/s1
InChIKeySCLCYRQESZPODK-LHHMISFZSA-N
MW350.51 g/mol
LogP1.81
Rot. Bonds5

About (5R,6R,9S,13S)-N-ethyl-6-[4-(methylamino)-4-oxobutyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carboxamide

(5R,6R,9S,13S)-N-ethyl-6-[4-(methylamino)-4-oxobutyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carboxamide (PubChem CID 110194908) has the molecular formula C19H34N4O2 and a molecular weight of 350.51 g/mol. Its IUPAC name is (5R,6R,9S,13S)-N-ethyl-6-[4-(methylamino)-4-oxobutyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carboxamide.

Molecular Properties

Compound Name(5R,6R,9S,13S)-N-ethyl-6-[4-(methylamino)-4-oxobutyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carboxamide
PubChem CID110194908
Molecular FormulaC19H34N4O2
Molecular Weight350.51 g/mol
Exact Mass350.27
IUPAC Name(5R,6R,9S,13S)-N-ethyl-6-[4-(methylamino)-4-oxobutyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carboxamide
SMILESCCNC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NC
InChIInChI=1S/C19H34N4O2/c1-3-21-19(25)23-13-14-7-5-11-22-12-6-8-15(18(14)22)16(23)9-4-10-17(24)20-2/h14-16,18H,3-13H2,1-2H3,(H,20,24)(H,21,25)/t14-,15+,16+,18-/m0/s1
InChIKeySCLCYRQESZPODK-LHHMISFZSA-N
XLogP1.81
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R,6R,9S,13S)-N-ethyl-6-[4-(methylamino)-4-oxobutyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carboxamide?
The IUPAC name of (5R,6R,9S,13S)-N-ethyl-6-[4-(methylamino)-4-oxobutyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carboxamide (CID 110194908) is (5R,6R,9S,13S)-N-ethyl-6-[4-(methylamino)-4-oxobutyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carboxamide.
What is the SMILES notation for (5R,6R,9S,13S)-N-ethyl-6-[4-(methylamino)-4-oxobutyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carboxamide?
The canonical SMILES for (5R,6R,9S,13S)-N-ethyl-6-[4-(methylamino)-4-oxobutyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carboxamide is CCNC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NC.
What is the InChIKey of (5R,6R,9S,13S)-N-ethyl-6-[4-(methylamino)-4-oxobutyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carboxamide?
The InChIKey is SCLCYRQESZPODK-LHHMISFZSA-N. The full InChI is InChI=1S/C19H34N4O2/c1-3-21-19(25)23-13-14-7-5-11-22-12-6-8-15(18(14)22)16(23)9-4-10-17(24)20-2/h14-16,18H,3-13H2,1-2H3,(H,20,24)(H,21,25)/t14-,15+,16+,18-/m0/s1.
What are the key properties of (5R,6R,9S,13S)-N-ethyl-6-[4-(methylamino)-4-oxobutyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carboxamide?
(5R,6R,9S,13S)-N-ethyl-6-[4-(methylamino)-4-oxobutyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carboxamide has a molecular weight of 350.51 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,9S,13S)-N-ethyl-6-[4-(methylamino)-4-oxobutyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carboxamide is sourced from PubChem (CID 110194908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).