1-ethyl-6-methyl-3-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyridin-2-one;formic acid

C24H37N3O4 — CID 166599920

IUPAC1-ethyl-6-methyl-3-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyridin-2-one;formic acid
SMILESCCC[C@H]1[C@H]2C[C@H](CN(C(=O)c3ccc(C)n(CC)c3=O)C2)[C@@H]2CCCCN21.O=CO
InChIInChI=1S/C23H35N3O2.CH2O2/c1-4-8-20-17-13-18(21-9-6-7-12-26(20)21)15-24(14-17)22(27)19-11-10-16(3)25(5-2)23(19)28;2-1-3/h10-11,17-18,20-21H,4-9,12-15H2,1-3H3;1H,(H,2,3)/t17-,18+,20-,21-;/m0./s1
InChIKeyWYNWLCGFQGWEIK-ZCDMFCAKSA-N
MW431.58 g/mol
LogP2.99
Rot. Bonds4

About 1-ethyl-6-methyl-3-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyridin-2-one;formic acid

1-ethyl-6-methyl-3-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyridin-2-one;formic acid (PubChem CID 166599920) has the molecular formula C24H37N3O4 and a molecular weight of 431.58 g/mol. Its IUPAC name is 1-ethyl-6-methyl-3-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyridin-2-one;formic acid.

Molecular Properties

Compound Name1-ethyl-6-methyl-3-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyridin-2-one;formic acid
PubChem CID166599920
Molecular FormulaC24H37N3O4
Molecular Weight431.58 g/mol
Exact Mass431.28
IUPAC Name1-ethyl-6-methyl-3-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyridin-2-one;formic acid
SMILESCCC[C@H]1[C@H]2C[C@H](CN(C(=O)c3ccc(C)n(CC)c3=O)C2)[C@@H]2CCCCN21.O=CO
InChIInChI=1S/C23H35N3O2.CH2O2/c1-4-8-20-17-13-18(21-9-6-7-12-26(20)21)15-24(14-17)22(27)19-11-10-16(3)25(5-2)23(19)28;2-1-3/h10-11,17-18,20-21H,4-9,12-15H2,1-3H3;1H,(H,2,3)/t17-,18+,20-,21-;/m0./s1
InChIKeyWYNWLCGFQGWEIK-ZCDMFCAKSA-N
XLogP2.99
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-methyl-3-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyridin-2-one;formic acid?
The IUPAC name of 1-ethyl-6-methyl-3-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyridin-2-one;formic acid (CID 166599920) is 1-ethyl-6-methyl-3-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyridin-2-one;formic acid.
What is the SMILES notation for 1-ethyl-6-methyl-3-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyridin-2-one;formic acid?
The canonical SMILES for 1-ethyl-6-methyl-3-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyridin-2-one;formic acid is CCC[C@H]1[C@H]2C[C@H](CN(C(=O)c3ccc(C)n(CC)c3=O)C2)[C@@H]2CCCCN21.O=CO.
What is the InChIKey of 1-ethyl-6-methyl-3-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyridin-2-one;formic acid?
The InChIKey is WYNWLCGFQGWEIK-ZCDMFCAKSA-N. The full InChI is InChI=1S/C23H35N3O2.CH2O2/c1-4-8-20-17-13-18(21-9-6-7-12-26(20)21)15-24(14-17)22(27)19-11-10-16(3)25(5-2)23(19)28;2-1-3/h10-11,17-18,20-21H,4-9,12-15H2,1-3H3;1H,(H,2,3)/t17-,18+,20-,21-;/m0./s1.
What are the key properties of 1-ethyl-6-methyl-3-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyridin-2-one;formic acid?
1-ethyl-6-methyl-3-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyridin-2-one;formic acid has a molecular weight of 431.58 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-methyl-3-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyridin-2-one;formic acid is sourced from PubChem (CID 166599920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).