4-(dimethylamino)-N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide

C36H56N4O6 — CID 45480095

About 4-(dimethylamino)-N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide

4-(dimethylamino)-N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide (PubChem CID 45480095) has the molecular formula C36H56N4O6 and a molecular weight of 640.87 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide.

Molecular Properties

• Compound Name: 4-(dimethylamino)-N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide
• PubChem CID: 45480095
• Molecular Formula: C36H56N4O6
• Molecular Weight: 640.87 g/mol
• Exact Mass: 640.42
• IUPAC Name: 4-(dimethylamino)-N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide
• SMILES: COc1ccc(CN(C)C[C@H]2OCCCC[C@@H](C)Oc3ccc(NC(=O)CCCN(C)C)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1
• InChI: InChI=1S/C36H56N4O6/c1-26-22-40(27(2)25-41)36(43)32-21-30(37-35(42)12-10-19-38(4)5)15-18-33(32)46-28(3)11-8-9-20-45-34(26)24-39(6)23-29-13-16-31(44-7)17-14-29/h13-18,21,26-28,34,41H,8-12,19-20,22-25H2,1-7H3,(H,37,42)/t26-,27+,28-,34-/m1/s1
• InChIKey: ZFZHLAVRJBUUOP-VTRVSUCGSA-N
• XLogP: 4.90
• TPSA: 103.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.87
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide?

The IUPAC name of 4-(dimethylamino)-N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide (CID 45480095) is 4-(dimethylamino)-N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide.

What is the SMILES notation for 4-(dimethylamino)-N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide?

The canonical SMILES for 4-(dimethylamino)-N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide is COc1ccc(CN(C)C[C@H]2OCCCC[C@@H](C)Oc3ccc(NC(=O)CCCN(C)C)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1.

What is the InChIKey of 4-(dimethylamino)-N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide?

The InChIKey is ZFZHLAVRJBUUOP-VTRVSUCGSA-N. The full InChI is InChI=1S/C36H56N4O6/c1-26-22-40(27(2)25-41)36(43)32-21-30(37-35(42)12-10-19-38(4)5)15-18-33(32)46-28(3)11-8-9-20-45-34(26)24-39(6)23-29-13-16-31(44-7)17-14-29/h13-18,21,26-28,34,41H,8-12,19-20,22-25H2,1-7H3,(H,37,42)/t26-,27+,28-,34-/m1/s1.

What are the key properties of 4-(dimethylamino)-N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide?

4-(dimethylamino)-N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide has a molecular weight of 640.87 g/mol, XLogP of 4.90, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide is sourced from PubChem (CID 45480095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).