3-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decane-4-carbonyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one

C19H24N2O2 — CID 56874518

IUPAC3-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decane-4-carbonyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one
SMILESCc1[nH]c2c(c1C(=O)N1C[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C1)C(=O)CCC2
InChIInChI=1S/C19H24N2O2/c1-10-17(18-15(20-10)3-2-4-16(18)22)19(23)21-8-13-11-5-6-12(7-11)14(13)9-21/h11-14,20H,2-9H2,1H3/t11-,12+,13-,14+
InChIKeyHUWYXYRPORCQRR-KPWCQOOUSA-N
MW312.41 g/mol
LogP2.96
Rot. Bonds1

About 3-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decane-4-carbonyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one

3-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decane-4-carbonyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one (PubChem CID 56874518) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is 3-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decane-4-carbonyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one.

Molecular Properties

Compound Name3-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decane-4-carbonyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one
PubChem CID56874518
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC Name3-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decane-4-carbonyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one
SMILESCc1[nH]c2c(c1C(=O)N1C[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C1)C(=O)CCC2
InChIInChI=1S/C19H24N2O2/c1-10-17(18-15(20-10)3-2-4-16(18)22)19(23)21-8-13-11-5-6-12(7-11)14(13)9-21/h11-14,20H,2-9H2,1H3/t11-,12+,13-,14+
InChIKeyHUWYXYRPORCQRR-KPWCQOOUSA-N
XLogP2.96
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decane-4-carbonyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one?
The IUPAC name of 3-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decane-4-carbonyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one (CID 56874518) is 3-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decane-4-carbonyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one.
What is the SMILES notation for 3-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decane-4-carbonyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one?
The canonical SMILES for 3-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decane-4-carbonyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one is Cc1[nH]c2c(c1C(=O)N1C[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C1)C(=O)CCC2.
What is the InChIKey of 3-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decane-4-carbonyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one?
The InChIKey is HUWYXYRPORCQRR-KPWCQOOUSA-N. The full InChI is InChI=1S/C19H24N2O2/c1-10-17(18-15(20-10)3-2-4-16(18)22)19(23)21-8-13-11-5-6-12(7-11)14(13)9-21/h11-14,20H,2-9H2,1H3/t11-,12+,13-,14+.
What are the key properties of 3-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decane-4-carbonyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one?
3-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decane-4-carbonyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one has a molecular weight of 312.41 g/mol, XLogP of 2.96, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decane-4-carbonyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one is sourced from PubChem (CID 56874518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).