1,10-dimethyl-1-(3-piperidin-1-ylpropyl)-3,4-dihydro-[1,4]oxazino[4,3-a]indole;hydrobromide

C21H31BrN2O — CID 3043854

IUPAC1,10-dimethyl-1-(3-piperidin-1-ylpropyl)-3,4-dihydro-[1,4]oxazino[4,3-a]indole;hydrobromide
SMILESBr.Cc1c2n(c3ccccc13)CCOC2(C)CCCN1CCCCC1
InChIInChI=1S/C21H30N2O.BrH/c1-17-18-9-4-5-10-19(18)23-15-16-24-21(2,20(17)23)11-8-14-22-12-6-3-7-13-22;/h4-5,9-10H,3,6-8,11-16H2,1-2H3;1H
InChIKeyBJURGXYAUUSSCI-UHFFFAOYSA-N
MW407.40 g/mol
LogP5.04
Rot. Bonds4

About 1,10-dimethyl-1-(3-piperidin-1-ylpropyl)-3,4-dihydro-[1,4]oxazino[4,3-a]indole;hydrobromide

1,10-dimethyl-1-(3-piperidin-1-ylpropyl)-3,4-dihydro-[1,4]oxazino[4,3-a]indole;hydrobromide (PubChem CID 3043854) has the molecular formula C21H31BrN2O and a molecular weight of 407.40 g/mol. Its IUPAC name is 1,10-dimethyl-1-(3-piperidin-1-ylpropyl)-3,4-dihydro-[1,4]oxazino[4,3-a]indole;hydrobromide.

Molecular Properties

Compound Name1,10-dimethyl-1-(3-piperidin-1-ylpropyl)-3,4-dihydro-[1,4]oxazino[4,3-a]indole;hydrobromide
PubChem CID3043854
Molecular FormulaC21H31BrN2O
Molecular Weight407.40 g/mol
Exact Mass406.16
IUPAC Name1,10-dimethyl-1-(3-piperidin-1-ylpropyl)-3,4-dihydro-[1,4]oxazino[4,3-a]indole;hydrobromide
SMILESBr.Cc1c2n(c3ccccc13)CCOC2(C)CCCN1CCCCC1
InChIInChI=1S/C21H30N2O.BrH/c1-17-18-9-4-5-10-19(18)23-15-16-24-21(2,20(17)23)11-8-14-22-12-6-3-7-13-22;/h4-5,9-10H,3,6-8,11-16H2,1-2H3;1H
InChIKeyBJURGXYAUUSSCI-UHFFFAOYSA-N
XLogP5.04
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.40
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,10-dimethyl-1-(3-piperidin-1-ylpropyl)-3,4-dihydro-[1,4]oxazino[4,3-a]indole;hydrobromide?
The IUPAC name of 1,10-dimethyl-1-(3-piperidin-1-ylpropyl)-3,4-dihydro-[1,4]oxazino[4,3-a]indole;hydrobromide (CID 3043854) is 1,10-dimethyl-1-(3-piperidin-1-ylpropyl)-3,4-dihydro-[1,4]oxazino[4,3-a]indole;hydrobromide.
What is the SMILES notation for 1,10-dimethyl-1-(3-piperidin-1-ylpropyl)-3,4-dihydro-[1,4]oxazino[4,3-a]indole;hydrobromide?
The canonical SMILES for 1,10-dimethyl-1-(3-piperidin-1-ylpropyl)-3,4-dihydro-[1,4]oxazino[4,3-a]indole;hydrobromide is Br.Cc1c2n(c3ccccc13)CCOC2(C)CCCN1CCCCC1.
What is the InChIKey of 1,10-dimethyl-1-(3-piperidin-1-ylpropyl)-3,4-dihydro-[1,4]oxazino[4,3-a]indole;hydrobromide?
The InChIKey is BJURGXYAUUSSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O.BrH/c1-17-18-9-4-5-10-19(18)23-15-16-24-21(2,20(17)23)11-8-14-22-12-6-3-7-13-22;/h4-5,9-10H,3,6-8,11-16H2,1-2H3;1H.
What are the key properties of 1,10-dimethyl-1-(3-piperidin-1-ylpropyl)-3,4-dihydro-[1,4]oxazino[4,3-a]indole;hydrobromide?
1,10-dimethyl-1-(3-piperidin-1-ylpropyl)-3,4-dihydro-[1,4]oxazino[4,3-a]indole;hydrobromide has a molecular weight of 407.40 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10-dimethyl-1-(3-piperidin-1-ylpropyl)-3,4-dihydro-[1,4]oxazino[4,3-a]indole;hydrobromide is sourced from PubChem (CID 3043854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).