(3R,4R,5S)-N-[3-(dimethylamino)propyl]-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide

C18H23N3O3 — CID 92604184

IUPAC(3R,4R,5S)-N-[3-(dimethylamino)propyl]-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide
SMILESCN(C)CCCNC(=O)[C@@H]1[C@@H]2C(=O)Nc3ccccc3C(=O)[C@]12C
InChIInChI=1S/C18H23N3O3/c1-18-13(16(23)19-9-6-10-21(2)3)14(18)17(24)20-12-8-5-4-7-11(12)15(18)22/h4-5,7-8,13-14H,6,9-10H2,1-3H3,(H,19,23)(H,20,24)/t13-,14+,18+/m0/s1
InChIKeyGHJVQEULJIRVQR-PMUMKWKESA-N
MW329.40 g/mol
LogP1.14
Rot. Bonds5

About (3R,4R,5S)-N-[3-(dimethylamino)propyl]-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide

(3R,4R,5S)-N-[3-(dimethylamino)propyl]-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide (PubChem CID 92604184) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is (3R,4R,5S)-N-[3-(dimethylamino)propyl]-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide.

Molecular Properties

Compound Name(3R,4R,5S)-N-[3-(dimethylamino)propyl]-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide
PubChem CID92604184
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name(3R,4R,5S)-N-[3-(dimethylamino)propyl]-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide
SMILESCN(C)CCCNC(=O)[C@@H]1[C@@H]2C(=O)Nc3ccccc3C(=O)[C@]12C
InChIInChI=1S/C18H23N3O3/c1-18-13(16(23)19-9-6-10-21(2)3)14(18)17(24)20-12-8-5-4-7-11(12)15(18)22/h4-5,7-8,13-14H,6,9-10H2,1-3H3,(H,19,23)(H,20,24)/t13-,14+,18+/m0/s1
InChIKeyGHJVQEULJIRVQR-PMUMKWKESA-N
XLogP1.14
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-N-[3-(dimethylamino)propyl]-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide?
The IUPAC name of (3R,4R,5S)-N-[3-(dimethylamino)propyl]-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide (CID 92604184) is (3R,4R,5S)-N-[3-(dimethylamino)propyl]-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide.
What is the SMILES notation for (3R,4R,5S)-N-[3-(dimethylamino)propyl]-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide?
The canonical SMILES for (3R,4R,5S)-N-[3-(dimethylamino)propyl]-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide is CN(C)CCCNC(=O)[C@@H]1[C@@H]2C(=O)Nc3ccccc3C(=O)[C@]12C.
What is the InChIKey of (3R,4R,5S)-N-[3-(dimethylamino)propyl]-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide?
The InChIKey is GHJVQEULJIRVQR-PMUMKWKESA-N. The full InChI is InChI=1S/C18H23N3O3/c1-18-13(16(23)19-9-6-10-21(2)3)14(18)17(24)20-12-8-5-4-7-11(12)15(18)22/h4-5,7-8,13-14H,6,9-10H2,1-3H3,(H,19,23)(H,20,24)/t13-,14+,18+/m0/s1.
What are the key properties of (3R,4R,5S)-N-[3-(dimethylamino)propyl]-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide?
(3R,4R,5S)-N-[3-(dimethylamino)propyl]-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide has a molecular weight of 329.40 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-N-[3-(dimethylamino)propyl]-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide is sourced from PubChem (CID 92604184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).