18-amino-5-ethyl-14-methyl-7-[2-(2-methylbutan-2-yl)azetidin-1-yl]-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,16,18-hexaene-19-carbonitrile

C29H41N5 — CID 176712517

IUPAC18-amino-5-ethyl-14-methyl-7-[2-(2-methylbutan-2-yl)azetidin-1-yl]-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,16,18-hexaene-19-carbonitrile
SMILESCCc1nc2c(c(N3CCC3C(C)(C)CC)n1)CCCCCC(C)c1ccc(N)c(C#N)c1C2
InChIInChI=1S/C29H41N5/c1-6-27-32-25-17-22-20(13-14-24(31)23(22)18-30)19(3)11-9-8-10-12-21(25)28(33-27)34-16-15-26(34)29(4,5)7-2/h13-14,19,26H,6-12,15-17,31H2,1-5H3
InChIKeyLPWRZKDDKQVVQU-UHFFFAOYSA-N
MW459.68 g/mol
LogP6.32
Rot. Bonds4

About 18-amino-5-ethyl-14-methyl-7-[2-(2-methylbutan-2-yl)azetidin-1-yl]-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,16,18-hexaene-19-carbonitrile

18-amino-5-ethyl-14-methyl-7-[2-(2-methylbutan-2-yl)azetidin-1-yl]-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,16,18-hexaene-19-carbonitrile (PubChem CID 176712517) has the molecular formula C29H41N5 and a molecular weight of 459.68 g/mol. Its IUPAC name is 18-amino-5-ethyl-14-methyl-7-[2-(2-methylbutan-2-yl)azetidin-1-yl]-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,16,18-hexaene-19-carbonitrile.

Molecular Properties

Compound Name18-amino-5-ethyl-14-methyl-7-[2-(2-methylbutan-2-yl)azetidin-1-yl]-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,16,18-hexaene-19-carbonitrile
PubChem CID176712517
Molecular FormulaC29H41N5
Molecular Weight459.68 g/mol
Exact Mass459.34
IUPAC Name18-amino-5-ethyl-14-methyl-7-[2-(2-methylbutan-2-yl)azetidin-1-yl]-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,16,18-hexaene-19-carbonitrile
SMILESCCc1nc2c(c(N3CCC3C(C)(C)CC)n1)CCCCCC(C)c1ccc(N)c(C#N)c1C2
InChIInChI=1S/C29H41N5/c1-6-27-32-25-17-22-20(13-14-24(31)23(22)18-30)19(3)11-9-8-10-12-21(25)28(33-27)34-16-15-26(34)29(4,5)7-2/h13-14,19,26H,6-12,15-17,31H2,1-5H3
InChIKeyLPWRZKDDKQVVQU-UHFFFAOYSA-N
XLogP6.32
TPSA78.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.68
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 18-amino-5-ethyl-14-methyl-7-[2-(2-methylbutan-2-yl)azetidin-1-yl]-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,16,18-hexaene-19-carbonitrile with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 18-amino-5-ethyl-14-methyl-7-[2-(2-methylbutan-2-yl)azetidin-1-yl]-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,16,18-hexaene-19-carbonitrile?
The IUPAC name of 18-amino-5-ethyl-14-methyl-7-[2-(2-methylbutan-2-yl)azetidin-1-yl]-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,16,18-hexaene-19-carbonitrile (CID 176712517) is 18-amino-5-ethyl-14-methyl-7-[2-(2-methylbutan-2-yl)azetidin-1-yl]-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,16,18-hexaene-19-carbonitrile.
What is the SMILES notation for 18-amino-5-ethyl-14-methyl-7-[2-(2-methylbutan-2-yl)azetidin-1-yl]-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,16,18-hexaene-19-carbonitrile?
The canonical SMILES for 18-amino-5-ethyl-14-methyl-7-[2-(2-methylbutan-2-yl)azetidin-1-yl]-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,16,18-hexaene-19-carbonitrile is CCc1nc2c(c(N3CCC3C(C)(C)CC)n1)CCCCCC(C)c1ccc(N)c(C#N)c1C2.
What is the InChIKey of 18-amino-5-ethyl-14-methyl-7-[2-(2-methylbutan-2-yl)azetidin-1-yl]-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,16,18-hexaene-19-carbonitrile?
The InChIKey is LPWRZKDDKQVVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N5/c1-6-27-32-25-17-22-20(13-14-24(31)23(22)18-30)19(3)11-9-8-10-12-21(25)28(33-27)34-16-15-26(34)29(4,5)7-2/h13-14,19,26H,6-12,15-17,31H2,1-5H3.
What are the key properties of 18-amino-5-ethyl-14-methyl-7-[2-(2-methylbutan-2-yl)azetidin-1-yl]-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,16,18-hexaene-19-carbonitrile?
18-amino-5-ethyl-14-methyl-7-[2-(2-methylbutan-2-yl)azetidin-1-yl]-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,16,18-hexaene-19-carbonitrile has a molecular weight of 459.68 g/mol, XLogP of 6.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 18-amino-5-ethyl-14-methyl-7-[2-(2-methylbutan-2-yl)azetidin-1-yl]-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,16,18-hexaene-19-carbonitrile is sourced from PubChem (CID 176712517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).