(3S,9S,10R)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one

C32H47N3O6 — CID 46903876

About (3S,9S,10R)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one

(3S,9S,10R)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one (PubChem CID 46903876) has the molecular formula C32H47N3O6 and a molecular weight of 569.74 g/mol. Its IUPAC name is (3S,9S,10R)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one.

Molecular Properties

• Compound Name: (3S,9S,10R)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one
• PubChem CID: 46903876
• Molecular Formula: C32H47N3O6
• Molecular Weight: 569.74 g/mol
• Exact Mass: 569.35
• IUPAC Name: (3S,9S,10R)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one
• SMILES: C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(N(C)C)ccc2O[C@@H](C)CCCCO[C@@H]1CN(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C32H47N3O6/c1-22-17-35(23(2)20-36)32(37)27-16-26(33(4)5)11-13-28(27)41-24(3)9-7-8-14-38-31(22)19-34(6)18-25-10-12-29-30(15-25)40-21-39-29/h10-13,15-16,22-24,31,36H,7-9,14,17-21H2,1-6H3/t22-,23+,24+,31-/m1/s1
• InChIKey: WIYHORLWMFSPCL-ZJKUCEDFSA-N
• XLogP: 4.41
• TPSA: 83.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.74
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,9S,10R)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one?

The IUPAC name of (3S,9S,10R)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one (CID 46903876) is (3S,9S,10R)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one.

What is the SMILES notation for (3S,9S,10R)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one?

The canonical SMILES for (3S,9S,10R)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one is C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(N(C)C)ccc2O[C@@H](C)CCCCO[C@@H]1CN(C)Cc1ccc2c(c1)OCO2.

What is the InChIKey of (3S,9S,10R)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one?

The InChIKey is WIYHORLWMFSPCL-ZJKUCEDFSA-N. The full InChI is InChI=1S/C32H47N3O6/c1-22-17-35(23(2)20-36)32(37)27-16-26(33(4)5)11-13-28(27)41-24(3)9-7-8-14-38-31(22)19-34(6)18-25-10-12-29-30(15-25)40-21-39-29/h10-13,15-16,22-24,31,36H,7-9,14,17-21H2,1-6H3/t22-,23+,24+,31-/m1/s1.

What are the key properties of (3S,9S,10R)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one?

(3S,9S,10R)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one has a molecular weight of 569.74 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,10R)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one is sourced from PubChem (CID 46903876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).