(3R,9R,10R)-9-[[(3,4-dimethoxyphenyl)methyl-methylamino]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

C33H51N3O6 — CID 50915547

About (3R,9R,10R)-9-[[(3,4-dimethoxyphenyl)methyl-methylamino]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

(3R,9R,10R)-9-[[(3,4-dimethoxyphenyl)methyl-methylamino]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 50915547) has the molecular formula C33H51N3O6 and a molecular weight of 585.79 g/mol. Its IUPAC name is (3R,9R,10R)-9-[[(3,4-dimethoxyphenyl)methyl-methylamino]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: (3R,9R,10R)-9-[[(3,4-dimethoxyphenyl)methyl-methylamino]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: 50915547
• Molecular Formula: C33H51N3O6
• Molecular Weight: 585.79 g/mol
• Exact Mass: 585.38
• IUPAC Name: (3R,9R,10R)-9-[[(3,4-dimethoxyphenyl)methyl-methylamino]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: COc1ccc(CN(C)C[C@@H]2OCCCC[C@@H](C)Oc3ccc(N(C)C)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1OC
• InChI: InChI=1S/C33H51N3O6/c1-23-19-36(24(2)22-37)33(38)28-18-27(34(4)5)13-15-29(28)42-25(3)11-9-10-16-41-32(23)21-35(6)20-26-12-14-30(39-7)31(17-26)40-8/h12-15,17-18,23-25,32,37H,9-11,16,19-22H2,1-8H3/t23-,24+,25-,32+/m1/s1
• InChIKey: XGVDYCYKHNPUOS-DXJUBFBHSA-N
• XLogP: 4.70
• TPSA: 83.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.79
LogP ≤ 5	4.70
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 (3R,9R,10R)-9-[[(3,4-dimethoxyphenyl)methyl-methylamino]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 (3R,9R,10R)-9-[[(3,4-dimethoxyphenyl)methyl-methylamino]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 50915547) is (3R,9R,10R)-9-[[(3,4-dimethoxyphenyl)methyl-methylamino]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 (3R,9R,10R)-9-[[(3,4-dimethoxyphenyl)methyl-methylamino]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 (3R,9R,10R)-9-[[(3,4-dimethoxyphenyl)methyl-methylamino]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 COc1ccc(CN(C)C[C@@H]2OCCCC[C@@H](C)Oc3ccc(N(C)C)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1OC.

What is the InChIKey of (3R,9R,10R)-9-[[(3,4-dimethoxyphenyl)methyl-methylamino]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 XGVDYCYKHNPUOS-DXJUBFBHSA-N. The full InChI is InChI=1S/C33H51N3O6/c1-23-19-36(24(2)22-37)33(38)28-18-27(34(4)5)13-15-29(28)42-25(3)11-9-10-16-41-32(23)21-35(6)20-26-12-14-30(39-7)31(17-26)40-8/h12-15,17-18,23-25,32,37H,9-11,16,19-22H2,1-8H3/t23-,24+,25-,32+/m1/s1.

What are the key properties of (3R,9R,10R)-9-[[(3,4-dimethoxyphenyl)methyl-methylamino]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?

(3R,9R,10R)-9-[[(3,4-dimethoxyphenyl)methyl-methylamino]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 585.79 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,9R,10R)-9-[[(3,4-dimethoxyphenyl)methyl-methylamino]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 50915547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).