9-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-amine

C16H29N3O — CID 79071464

IUPAC9-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-amine
SMILESNC1CC2CCCC(C1)N2CC1CN2CCCC2CO1
InChIInChI=1S/C16H29N3O/c17-12-7-13-3-1-4-14(8-12)19(13)10-16-9-18-6-2-5-15(18)11-20-16/h12-16H,1-11,17H2
InChIKeyOZUJUSXPAQILMH-UHFFFAOYSA-N
MW279.43 g/mol
LogP1.19
Rot. Bonds2

About 9-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-amine

9-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-amine (PubChem CID 79071464) has the molecular formula C16H29N3O and a molecular weight of 279.43 g/mol. Its IUPAC name is 9-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-amine.

Molecular Properties

Compound Name9-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-amine
PubChem CID79071464
Molecular FormulaC16H29N3O
Molecular Weight279.43 g/mol
Exact Mass279.23
IUPAC Name9-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-amine
SMILESNC1CC2CCCC(C1)N2CC1CN2CCCC2CO1
InChIInChI=1S/C16H29N3O/c17-12-7-13-3-1-4-14(8-12)19(13)10-16-9-18-6-2-5-15(18)11-20-16/h12-16H,1-11,17H2
InChIKeyOZUJUSXPAQILMH-UHFFFAOYSA-N
XLogP1.19
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 9-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-amine with MolForge

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Related Compounds

[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methanamine
CID 142750888
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethanol
CID 67377936
(3R)-3-(chloromethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
CID 138550760
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N-ethylpiperidin-4-amine
CID 79072123
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)guanidine
CID 78919933
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N-propan-2-ylpyrrolidin-3-amine
CID 79071917
1-[1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)pyrrolidin-3-yl]-N-methylmethanamine
CID 79071420
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-aminocyclopentane-1-carboxamide
CID 79082865
(3S,8aS)-3-(azidomethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
CID 141182899
3-[(3-methylpiperazin-1-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
CID 79072001
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-propan-2-ylcyclohexan-1-amine
CID 107448600
[(3S)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl acetate
CID 69248072

Frequently Asked Questions

What is the IUPAC name of 9-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-amine?
The IUPAC name of 9-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-amine (CID 79071464) is 9-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-amine.
What is the SMILES notation for 9-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-amine?
The canonical SMILES for 9-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-amine is NC1CC2CCCC(C1)N2CC1CN2CCCC2CO1.
What is the InChIKey of 9-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-amine?
The InChIKey is OZUJUSXPAQILMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O/c17-12-7-13-3-1-4-14(8-12)19(13)10-16-9-18-6-2-5-15(18)11-20-16/h12-16H,1-11,17H2.
What are the key properties of 9-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-amine?
9-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-amine has a molecular weight of 279.43 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-amine is sourced from PubChem (CID 79071464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).