1-[[(10S,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea

C34H40N4O5 — CID 56835447

About 1-[[(10S,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea

1-[[(10S,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea (PubChem CID 56835447) has the molecular formula C34H40N4O5 and a molecular weight of 584.72 g/mol. Its IUPAC name is 1-[[(10S,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea.

Molecular Properties

• Compound Name: 1-[[(10S,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea
• PubChem CID: 56835447
• Molecular Formula: C34H40N4O5
• Molecular Weight: 584.72 g/mol
• Exact Mass: 584.30
• IUPAC Name: 1-[[(10S,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea
• SMILES: COc1ccc(NC(=O)N(C)C[C@H]2OCc3ccccc3-c3c(n(C)c4ccccc34)C(=O)N([C@H](C)CO)C[C@@H]2C)cc1
• InChI: InChI=1S/C34H40N4O5/c1-22-18-38(23(2)20-39)33(40)32-31(28-12-8-9-13-29(28)37(32)4)27-11-7-6-10-24(27)21-43-30(22)19-36(3)34(41)35-25-14-16-26(42-5)17-15-25/h6-17,22-23,30,39H,18-21H2,1-5H3,(H,35,41)/t22-,23+,30+/m0/s1
• InChIKey: VWHOEYJBVKWJDQ-DDFCPOBKSA-N
• XLogP: 5.38
• TPSA: 96.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.72
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[(10S,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea?

The IUPAC name of 1-[[(10S,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea (CID 56835447) is 1-[[(10S,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea.

What is the SMILES notation for 1-[[(10S,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea?

The canonical SMILES for 1-[[(10S,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea is COc1ccc(NC(=O)N(C)C[C@H]2OCc3ccccc3-c3c(n(C)c4ccccc34)C(=O)N([C@H](C)CO)C[C@@H]2C)cc1.

What is the InChIKey of 1-[[(10S,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea?

The InChIKey is VWHOEYJBVKWJDQ-DDFCPOBKSA-N. The full InChI is InChI=1S/C34H40N4O5/c1-22-18-38(23(2)20-39)33(40)32-31(28-12-8-9-13-29(28)37(32)4)27-11-7-6-10-24(27)21-43-30(22)19-36(3)34(41)35-25-14-16-26(42-5)17-15-25/h6-17,22-23,30,39H,18-21H2,1-5H3,(H,35,41)/t22-,23+,30+/m0/s1.

What are the key properties of 1-[[(10S,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea?

1-[[(10S,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea has a molecular weight of 584.72 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(10S,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea is sourced from PubChem (CID 56835447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).