3-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-1,2-dimethyl-7H-pyrrolo[2,3-b]pyridin-4-one

C21H29N3O2 — CID 71730598

IUPAC3-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-1,2-dimethyl-7H-pyrrolo[2,3-b]pyridin-4-one
SMILESCc1c(CCC(=O)N2CCCC3CCCCC32)c2c(=O)cc[nH]c2n1C
InChIInChI=1S/C21H29N3O2/c1-14-16(20-18(25)11-12-22-21(20)23(14)2)9-10-19(26)24-13-5-7-15-6-3-4-8-17(15)24/h11-12,15,17H,3-10,13H2,1-2H3,(H,22,25)
InChIKeyMFRMKSAOBBJZLG-UHFFFAOYSA-N
MW355.48 g/mol
LogP3.29
Rot. Bonds3

About 3-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-1,2-dimethyl-7H-pyrrolo[2,3-b]pyridin-4-one

3-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-1,2-dimethyl-7H-pyrrolo[2,3-b]pyridin-4-one (PubChem CID 71730598) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 3-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-1,2-dimethyl-7H-pyrrolo[2,3-b]pyridin-4-one.

Molecular Properties

Compound Name3-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-1,2-dimethyl-7H-pyrrolo[2,3-b]pyridin-4-one
PubChem CID71730598
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name3-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-1,2-dimethyl-7H-pyrrolo[2,3-b]pyridin-4-one
SMILESCc1c(CCC(=O)N2CCCC3CCCCC32)c2c(=O)cc[nH]c2n1C
InChIInChI=1S/C21H29N3O2/c1-14-16(20-18(25)11-12-22-21(20)23(14)2)9-10-19(26)24-13-5-7-15-6-3-4-8-17(15)24/h11-12,15,17H,3-10,13H2,1-2H3,(H,22,25)
InChIKeyMFRMKSAOBBJZLG-UHFFFAOYSA-N
XLogP3.29
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-1,2-dimethyl-7H-pyrrolo[2,3-b]pyridin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-1,2-dimethyl-7H-pyrrolo[2,3-b]pyridin-4-one?
The IUPAC name of 3-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-1,2-dimethyl-7H-pyrrolo[2,3-b]pyridin-4-one (CID 71730598) is 3-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-1,2-dimethyl-7H-pyrrolo[2,3-b]pyridin-4-one.
What is the SMILES notation for 3-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-1,2-dimethyl-7H-pyrrolo[2,3-b]pyridin-4-one?
The canonical SMILES for 3-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-1,2-dimethyl-7H-pyrrolo[2,3-b]pyridin-4-one is Cc1c(CCC(=O)N2CCCC3CCCCC32)c2c(=O)cc[nH]c2n1C.
What is the InChIKey of 3-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-1,2-dimethyl-7H-pyrrolo[2,3-b]pyridin-4-one?
The InChIKey is MFRMKSAOBBJZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-14-16(20-18(25)11-12-22-21(20)23(14)2)9-10-19(26)24-13-5-7-15-6-3-4-8-17(15)24/h11-12,15,17H,3-10,13H2,1-2H3,(H,22,25).
What are the key properties of 3-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-1,2-dimethyl-7H-pyrrolo[2,3-b]pyridin-4-one?
3-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-1,2-dimethyl-7H-pyrrolo[2,3-b]pyridin-4-one has a molecular weight of 355.48 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-1,2-dimethyl-7H-pyrrolo[2,3-b]pyridin-4-one is sourced from PubChem (CID 71730598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).