12-hydroxy-1',1',5',5',18-pentamethylspiro[16,18-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19)-octaene-9,3'-cyclohexane]-17-carbonitrile;methane

C30H35N3O — CID 160685025

About 12-hydroxy-1',1',5',5',18-pentamethylspiro[16,18-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19)-octaene-9,3'-cyclohexane]-17-carbonitrile;methane

12-hydroxy-1',1',5',5',18-pentamethylspiro[16,18-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19)-octaene-9,3'-cyclohexane]-17-carbonitrile;methane (PubChem CID 160685025) has the molecular formula C30H35N3O and a molecular weight of 453.63 g/mol. Its IUPAC name is 12-hydroxy-1',1',5',5',18-pentamethylspiro[16,18-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19)-octaene-9,3'-cyclohexane]-17-carbonitrile;methane.

Molecular Properties

• Compound Name: 12-hydroxy-1',1',5',5',18-pentamethylspiro[16,18-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19)-octaene-9,3'-cyclohexane]-17-carbonitrile;methane
• PubChem CID: 160685025
• Molecular Formula: C30H35N3O
• Molecular Weight: 453.63 g/mol
• Exact Mass: 453.28
• IUPAC Name: 12-hydroxy-1',1',5',5',18-pentamethylspiro[16,18-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19)-octaene-9,3'-cyclohexane]-17-carbonitrile;methane
• SMILES: C.CN1c2cc3c4c(cc(O)c3cc2NC1C#N)C1(CC(C)(C)CC(C)(C)C1)c1ccccc1-4
• InChI: InChI=1S/C29H31N3O.CH4/c1-27(2)14-28(3,4)16-29(15-27)20-9-7-6-8-17(20)26-19-11-23-22(31-25(13-30)32(23)5)10-18(19)24(33)12-21(26)29;/h6-12,25,31,33H,14-16H2,1-5H3;1H4
• InChIKey: ROQMKQRGVSPBDX-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 59.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.63
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 12-hydroxy-1',1',5',5',18-pentamethylspiro[16,18-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19)-octaene-9,3'-cyclohexane]-17-carbonitrile;methane?

The IUPAC name of 12-hydroxy-1',1',5',5',18-pentamethylspiro[16,18-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19)-octaene-9,3'-cyclohexane]-17-carbonitrile;methane (CID 160685025) is 12-hydroxy-1',1',5',5',18-pentamethylspiro[16,18-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19)-octaene-9,3'-cyclohexane]-17-carbonitrile;methane.

What is the SMILES notation for 12-hydroxy-1',1',5',5',18-pentamethylspiro[16,18-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19)-octaene-9,3'-cyclohexane]-17-carbonitrile;methane?

The canonical SMILES for 12-hydroxy-1',1',5',5',18-pentamethylspiro[16,18-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19)-octaene-9,3'-cyclohexane]-17-carbonitrile;methane is C.CN1c2cc3c4c(cc(O)c3cc2NC1C#N)C1(CC(C)(C)CC(C)(C)C1)c1ccccc1-4.

What is the InChIKey of 12-hydroxy-1',1',5',5',18-pentamethylspiro[16,18-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19)-octaene-9,3'-cyclohexane]-17-carbonitrile;methane?

The InChIKey is ROQMKQRGVSPBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O.CH4/c1-27(2)14-28(3,4)16-29(15-27)20-9-7-6-8-17(20)26-19-11-23-22(31-25(13-30)32(23)5)10-18(19)24(33)12-21(26)29;/h6-12,25,31,33H,14-16H2,1-5H3;1H4.

What are the key properties of 12-hydroxy-1',1',5',5',18-pentamethylspiro[16,18-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19)-octaene-9,3'-cyclohexane]-17-carbonitrile;methane?

12-hydroxy-1',1',5',5',18-pentamethylspiro[16,18-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19)-octaene-9,3'-cyclohexane]-17-carbonitrile;methane has a molecular weight of 453.63 g/mol, XLogP of 7.40, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-hydroxy-1',1',5',5',18-pentamethylspiro[16,18-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19)-octaene-9,3'-cyclohexane]-17-carbonitrile;methane is sourced from PubChem (CID 160685025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).