(1R,9S)-5-[(dimethylamino)methyl]-11-(1,4-dioxaspiro[4.5]decan-8-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C22H33N3O3 — CID 172673553

IUPAC(1R,9S)-5-[(dimethylamino)methyl]-11-(1,4-dioxaspiro[4.5]decan-8-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCN(C)Cc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C2CCC3(CC2)OCCO3)C1
InChIInChI=1S/C22H33N3O3/c1-23(2)14-17-3-4-20-18-11-16(13-25(20)21(17)26)12-24(15-18)19-5-7-22(8-6-19)27-9-10-28-22/h3-4,16,18-19H,5-15H2,1-2H3/t16-,18+/m0/s1
InChIKeyWCBIHRKGFXJJFY-FUHWJXTLSA-N
MW387.52 g/mol
LogP2.01
Rot. Bonds3

About (1R,9S)-5-[(dimethylamino)methyl]-11-(1,4-dioxaspiro[4.5]decan-8-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-5-[(dimethylamino)methyl]-11-(1,4-dioxaspiro[4.5]decan-8-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 172673553) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is (1R,9S)-5-[(dimethylamino)methyl]-11-(1,4-dioxaspiro[4.5]decan-8-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-5-[(dimethylamino)methyl]-11-(1,4-dioxaspiro[4.5]decan-8-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID172673553
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC Name(1R,9S)-5-[(dimethylamino)methyl]-11-(1,4-dioxaspiro[4.5]decan-8-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCN(C)Cc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C2CCC3(CC2)OCCO3)C1
InChIInChI=1S/C22H33N3O3/c1-23(2)14-17-3-4-20-18-11-16(13-25(20)21(17)26)12-24(15-18)19-5-7-22(8-6-19)27-9-10-28-22/h3-4,16,18-19H,5-15H2,1-2H3/t16-,18+/m0/s1
InChIKeyWCBIHRKGFXJJFY-FUHWJXTLSA-N
XLogP2.01
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,9S)-5-[(dimethylamino)methyl]-11-(1,4-dioxaspiro[4.5]decan-8-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-[(dimethylamino)methyl]-11-(1,4-dioxaspiro[4.5]decan-8-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-5-[(dimethylamino)methyl]-11-(1,4-dioxaspiro[4.5]decan-8-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 172673553) is (1R,9S)-5-[(dimethylamino)methyl]-11-(1,4-dioxaspiro[4.5]decan-8-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-5-[(dimethylamino)methyl]-11-(1,4-dioxaspiro[4.5]decan-8-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-5-[(dimethylamino)methyl]-11-(1,4-dioxaspiro[4.5]decan-8-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CN(C)Cc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C2CCC3(CC2)OCCO3)C1.
What is the InChIKey of (1R,9S)-5-[(dimethylamino)methyl]-11-(1,4-dioxaspiro[4.5]decan-8-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is WCBIHRKGFXJJFY-FUHWJXTLSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-23(2)14-17-3-4-20-18-11-16(13-25(20)21(17)26)12-24(15-18)19-5-7-22(8-6-19)27-9-10-28-22/h3-4,16,18-19H,5-15H2,1-2H3/t16-,18+/m0/s1.
What are the key properties of (1R,9S)-5-[(dimethylamino)methyl]-11-(1,4-dioxaspiro[4.5]decan-8-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-5-[(dimethylamino)methyl]-11-(1,4-dioxaspiro[4.5]decan-8-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 387.52 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-5-[(dimethylamino)methyl]-11-(1,4-dioxaspiro[4.5]decan-8-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 172673553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).