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

C29H31N3O — CID 70935677

IUPAC12-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
SMILESCN1c2cc3c4c(cc(O)c3cc2NC1C#N)C1(CC(C)(C)CC(C)(C)C1)c1ccccc1-4
InChIInChI=1S/C29H31N3O/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
InChIKeyVEEKAVRTVRASCG-UHFFFAOYSA-N
MW437.59 g/mol
LogP6.76
Rot. Bonds

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

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 (PubChem CID 70935677) has the molecular formula C29H31N3O and a molecular weight of 437.59 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.

Molecular Properties

Compound Name12-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
PubChem CID70935677
Molecular FormulaC29H31N3O
Molecular Weight437.59 g/mol
Exact Mass437.25
IUPAC Name12-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
SMILESCN1c2cc3c4c(cc(O)c3cc2NC1C#N)C1(CC(C)(C)CC(C)(C)C1)c1ccccc1-4
InChIInChI=1S/C29H31N3O/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
InChIKeyVEEKAVRTVRASCG-UHFFFAOYSA-N
XLogP6.76
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.59
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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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?
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 (CID 70935677) 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.
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?
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 is 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?
The InChIKey is VEEKAVRTVRASCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O/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.
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?
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 has a molecular weight of 437.59 g/mol, XLogP of 6.76, 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 is sourced from PubChem (CID 70935677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).