4-(3,3-dimethylbutyl)-23-oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-10-carbonitrile

C29H33N5O2 — CID 20585639

IUPAC4-(3,3-dimethylbutyl)-23-oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-10-carbonitrile
SMILESCC(C)(C)CCc1ccc2cc1CN1CCN(CC1=O)Cc1cncn1Cc1ccc(C#N)c(c1)O2
InChIInChI=1S/C29H33N5O2/c1-29(2,3)9-8-22-6-7-26-13-24(22)17-33-11-10-32(19-28(33)35)18-25-15-31-20-34(25)16-21-4-5-23(14-30)27(12-21)36-26/h4-7,12-13,15,20H,8-11,16-19H2,1-3H3
InChIKeyFUMOSLFZEUUPBJ-UHFFFAOYSA-N
MW483.62 g/mol
LogP4.73
Rot. Bonds2

About 4-(3,3-dimethylbutyl)-23-oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-10-carbonitrile

4-(3,3-dimethylbutyl)-23-oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-10-carbonitrile (PubChem CID 20585639) has the molecular formula C29H33N5O2 and a molecular weight of 483.62 g/mol. Its IUPAC name is 4-(3,3-dimethylbutyl)-23-oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-10-carbonitrile.

Molecular Properties

Compound Name4-(3,3-dimethylbutyl)-23-oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-10-carbonitrile
PubChem CID20585639
Molecular FormulaC29H33N5O2
Molecular Weight483.62 g/mol
Exact Mass483.26
IUPAC Name4-(3,3-dimethylbutyl)-23-oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-10-carbonitrile
SMILESCC(C)(C)CCc1ccc2cc1CN1CCN(CC1=O)Cc1cncn1Cc1ccc(C#N)c(c1)O2
InChIInChI=1S/C29H33N5O2/c1-29(2,3)9-8-22-6-7-26-13-24(22)17-33-11-10-32(19-28(33)35)18-25-15-31-20-34(25)16-21-4-5-23(14-30)27(12-21)36-26/h4-7,12-13,15,20H,8-11,16-19H2,1-3H3
InChIKeyFUMOSLFZEUUPBJ-UHFFFAOYSA-N
XLogP4.73
TPSA74.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(3,3-dimethylbutyl)-23-oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-10-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbutyl)-23-oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-10-carbonitrile?
The IUPAC name of 4-(3,3-dimethylbutyl)-23-oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-10-carbonitrile (CID 20585639) is 4-(3,3-dimethylbutyl)-23-oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-10-carbonitrile.
What is the SMILES notation for 4-(3,3-dimethylbutyl)-23-oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-10-carbonitrile?
The canonical SMILES for 4-(3,3-dimethylbutyl)-23-oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-10-carbonitrile is CC(C)(C)CCc1ccc2cc1CN1CCN(CC1=O)Cc1cncn1Cc1ccc(C#N)c(c1)O2.
What is the InChIKey of 4-(3,3-dimethylbutyl)-23-oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-10-carbonitrile?
The InChIKey is FUMOSLFZEUUPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O2/c1-29(2,3)9-8-22-6-7-26-13-24(22)17-33-11-10-32(19-28(33)35)18-25-15-31-20-34(25)16-21-4-5-23(14-30)27(12-21)36-26/h4-7,12-13,15,20H,8-11,16-19H2,1-3H3.
What are the key properties of 4-(3,3-dimethylbutyl)-23-oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-10-carbonitrile?
4-(3,3-dimethylbutyl)-23-oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-10-carbonitrile has a molecular weight of 483.62 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylbutyl)-23-oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-10-carbonitrile is sourced from PubChem (CID 20585639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).