1-methyl-4-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyridin-2-one

C21H31N3O2 — CID 163307975

IUPAC1-methyl-4-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyridin-2-one
SMILESCCC[C@H]1[C@H]2C[C@H](CN(C(=O)c3ccn(C)c(=O)c3)C2)[C@@H]2CCCCN21
InChIInChI=1S/C21H31N3O2/c1-3-6-18-16-11-17(19-7-4-5-9-24(18)19)14-23(13-16)21(26)15-8-10-22(2)20(25)12-15/h8,10,12,16-19H,3-7,9,11,13-14H2,1-2H3/t16-,17+,18-,19-/m0/s1
InChIKeyIDZIJORWTNXPTN-RDGPPVDQSA-N
MW357.50 g/mol
LogP2.50
Rot. Bonds3

About 1-methyl-4-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyridin-2-one

1-methyl-4-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyridin-2-one (PubChem CID 163307975) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 1-methyl-4-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyridin-2-one.

Molecular Properties

Compound Name1-methyl-4-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyridin-2-one
PubChem CID163307975
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name1-methyl-4-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyridin-2-one
SMILESCCC[C@H]1[C@H]2C[C@H](CN(C(=O)c3ccn(C)c(=O)c3)C2)[C@@H]2CCCCN21
InChIInChI=1S/C21H31N3O2/c1-3-6-18-16-11-17(19-7-4-5-9-24(18)19)14-23(13-16)21(26)15-8-10-22(2)20(25)12-15/h8,10,12,16-19H,3-7,9,11,13-14H2,1-2H3/t16-,17+,18-,19-/m0/s1
InChIKeyIDZIJORWTNXPTN-RDGPPVDQSA-N
XLogP2.50
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyridin-2-one?
The IUPAC name of 1-methyl-4-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyridin-2-one (CID 163307975) is 1-methyl-4-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyridin-2-one.
What is the SMILES notation for 1-methyl-4-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyridin-2-one?
The canonical SMILES for 1-methyl-4-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyridin-2-one is CCC[C@H]1[C@H]2C[C@H](CN(C(=O)c3ccn(C)c(=O)c3)C2)[C@@H]2CCCCN21.
What is the InChIKey of 1-methyl-4-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyridin-2-one?
The InChIKey is IDZIJORWTNXPTN-RDGPPVDQSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-3-6-18-16-11-17(19-7-4-5-9-24(18)19)14-23(13-16)21(26)15-8-10-22(2)20(25)12-15/h8,10,12,16-19H,3-7,9,11,13-14H2,1-2H3/t16-,17+,18-,19-/m0/s1.
What are the key properties of 1-methyl-4-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyridin-2-one?
1-methyl-4-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyridin-2-one has a molecular weight of 357.50 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyridin-2-one is sourced from PubChem (CID 163307975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).