1-[(3R,9R,10S)-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]-3-naphthalen-1-ylurea

C41H52N4O6 — CID 44618625

About 1-[(3R,9R,10S)-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]-3-naphthalen-1-ylurea

1-[(3R,9R,10S)-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]-3-naphthalen-1-ylurea (PubChem CID 44618625) has the molecular formula C41H52N4O6 and a molecular weight of 696.89 g/mol. Its IUPAC name is 1-[(3R,9R,10S)-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]-3-naphthalen-1-ylurea.

Molecular Properties

• Compound Name: 1-[(3R,9R,10S)-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]-3-naphthalen-1-ylurea
• PubChem CID: 44618625
• Molecular Formula: C41H52N4O6
• Molecular Weight: 696.89 g/mol
• Exact Mass: 696.39
• IUPAC Name: 1-[(3R,9R,10S)-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]-3-naphthalen-1-ylurea
• SMILES: COc1ccc(CN(C)C[C@@H]2OCCCC[C@@H](C)Oc3ccc(NC(=O)Nc4cccc5ccccc45)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1
• InChI: InChI=1S/C41H52N4O6/c1-28-24-45(29(2)27-46)40(47)36-23-33(42-41(48)43-37-15-10-13-32-12-6-7-14-35(32)37)18-21-38(36)51-30(3)11-8-9-22-50-39(28)26-44(4)25-31-16-19-34(49-5)20-17-31/h6-7,10,12-21,23,28-30,39,46H,8-9,11,22,24-27H2,1-5H3,(H2,42,43,48)/t28-,29-,30+,39-/m0/s1
• InChIKey: KGUBXXXSQYSQMA-ABRRDHPVSA-N
• XLogP: 7.42
• TPSA: 112.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.89
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,9R,10S)-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]-3-naphthalen-1-ylurea?

The IUPAC name of 1-[(3R,9R,10S)-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]-3-naphthalen-1-ylurea (CID 44618625) is 1-[(3R,9R,10S)-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]-3-naphthalen-1-ylurea.

What is the SMILES notation for 1-[(3R,9R,10S)-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]-3-naphthalen-1-ylurea?

The canonical SMILES for 1-[(3R,9R,10S)-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]-3-naphthalen-1-ylurea is COc1ccc(CN(C)C[C@@H]2OCCCC[C@@H](C)Oc3ccc(NC(=O)Nc4cccc5ccccc45)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1.

What is the InChIKey of 1-[(3R,9R,10S)-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]-3-naphthalen-1-ylurea?

The InChIKey is KGUBXXXSQYSQMA-ABRRDHPVSA-N. The full InChI is InChI=1S/C41H52N4O6/c1-28-24-45(29(2)27-46)40(47)36-23-33(42-41(48)43-37-15-10-13-32-12-6-7-14-35(32)37)18-21-38(36)51-30(3)11-8-9-22-50-39(28)26-44(4)25-31-16-19-34(49-5)20-17-31/h6-7,10,12-21,23,28-30,39,46H,8-9,11,22,24-27H2,1-5H3,(H2,42,43,48)/t28-,29-,30+,39-/m0/s1.

What are the key properties of 1-[(3R,9R,10S)-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]-3-naphthalen-1-ylurea?

1-[(3R,9R,10S)-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]-3-naphthalen-1-ylurea has a molecular weight of 696.89 g/mol, XLogP of 7.42, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,9R,10S)-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]-3-naphthalen-1-ylurea is sourced from PubChem (CID 44618625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).