N-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide

C31H45N3O5 — CID 54614800

About N-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide

N-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide (PubChem CID 54614800) has the molecular formula C31H45N3O5 and a molecular weight of 539.72 g/mol. Its IUPAC name is N-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: N-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide
• PubChem CID: 54614800
• Molecular Formula: C31H45N3O5
• Molecular Weight: 539.72 g/mol
• Exact Mass: 539.34
• IUPAC Name: N-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide
• SMILES: C[C@@H]1CCCCO[C@H](CN(C)C(=O)c2ccccc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(N(C)C)ccc2O1
• InChI: InChI=1S/C31H45N3O5/c1-22-19-34(23(2)21-35)31(37)27-18-26(32(4)5)15-16-28(27)39-24(3)12-10-11-17-38-29(22)20-33(6)30(36)25-13-8-7-9-14-25/h7-9,13-16,18,22-24,29,35H,10-12,17,19-21H2,1-6H3/t22-,23+,24-,29-/m1/s1
• InChIKey: IMDGVULVCKQBDZ-CDLOMYRSSA-N
• XLogP: 4.32
• TPSA: 82.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.72
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide (CID 54614800) is N-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide.

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

The canonical SMILES for N-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide is C[C@@H]1CCCCO[C@H](CN(C)C(=O)c2ccccc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(N(C)C)ccc2O1.

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

The InChIKey is IMDGVULVCKQBDZ-CDLOMYRSSA-N. The full InChI is InChI=1S/C31H45N3O5/c1-22-19-34(23(2)21-35)31(37)27-18-26(32(4)5)15-16-28(27)39-24(3)12-10-11-17-38-29(22)20-33(6)30(36)25-13-8-7-9-14-25/h7-9,13-16,18,22-24,29,35H,10-12,17,19-21H2,1-6H3/t22-,23+,24-,29-/m1/s1.

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

N-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide has a molecular weight of 539.72 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide is sourced from PubChem (CID 54614800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).