1-(4-methylpiperazin-1-yl)-3-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea

C33H56N4O3 — CID 155647240

About 1-(4-methylpiperazin-1-yl)-3-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea

1-(4-methylpiperazin-1-yl)-3-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea (PubChem CID 155647240) has the molecular formula C33H56N4O3 and a molecular weight of 556.84 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-3-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea.

Molecular Properties

• Compound Name: 1-(4-methylpiperazin-1-yl)-3-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea
• PubChem CID: 155647240
• Molecular Formula: C33H56N4O3
• Molecular Weight: 556.84 g/mol
• Exact Mass: 556.44
• IUPAC Name: 1-(4-methylpiperazin-1-yl)-3-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea
• SMILES: C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5CC(NC(=O)NN6CCN(C)CC6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
• InChI: InChI=1S/C33H56N4O3/c1-21-8-13-33(39-20-21)22(2)29-28(40-33)19-27-25-7-6-23-18-24(34-30(38)35-37-16-14-36(5)15-17-37)9-11-31(23,3)26(25)10-12-32(27,29)4/h21-29H,6-20H2,1-5H3,(H2,34,35,38)/t21-,22-,23+,24?,25+,26-,27-,28-,29-,31-,32-,33+/m0/s1
• InChIKey: NMTLLAGQARSEEU-SZIXXFSKSA-N
• XLogP: 5.26
• TPSA: 66.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.84
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-3-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea?

The IUPAC name of 1-(4-methylpiperazin-1-yl)-3-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea (CID 155647240) is 1-(4-methylpiperazin-1-yl)-3-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea.

What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-3-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea?

The canonical SMILES for 1-(4-methylpiperazin-1-yl)-3-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea is C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5CC(NC(=O)NN6CCN(C)CC6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C.

What is the InChIKey of 1-(4-methylpiperazin-1-yl)-3-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea?

The InChIKey is NMTLLAGQARSEEU-SZIXXFSKSA-N. The full InChI is InChI=1S/C33H56N4O3/c1-21-8-13-33(39-20-21)22(2)29-28(40-33)19-27-25-7-6-23-18-24(34-30(38)35-37-16-14-36(5)15-17-37)9-11-31(23,3)26(25)10-12-32(27,29)4/h21-29H,6-20H2,1-5H3,(H2,34,35,38)/t21-,22-,23+,24?,25+,26-,27-,28-,29-,31-,32-,33+/m0/s1.

What are the key properties of 1-(4-methylpiperazin-1-yl)-3-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea?

1-(4-methylpiperazin-1-yl)-3-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea has a molecular weight of 556.84 g/mol, XLogP of 5.26, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methylpiperazin-1-yl)-3-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea is sourced from PubChem (CID 155647240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).