4,4-dimethyl-N-(3-methylbutyl)-8-propyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine

C22H30N4OS — CID 3447905

IUPAC4,4-dimethyl-N-(3-methylbutyl)-8-propyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine
SMILESCCCc1nc2sc3c(NCCC(C)C)ncnc3c2c2c1COC(C)(C)C2
InChIInChI=1S/C22H30N4OS/c1-6-7-16-15-11-27-22(4,5)10-14(15)17-18-19(28-21(17)26-16)20(25-12-24-18)23-9-8-13(2)3/h12-13H,6-11H2,1-5H3,(H,23,24,25)
InChIKeyZANBCNFYMWAQMN-UHFFFAOYSA-N
MW398.58 g/mol
LogP5.50
Rot. Bonds6

About 4,4-dimethyl-N-(3-methylbutyl)-8-propyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine

4,4-dimethyl-N-(3-methylbutyl)-8-propyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine (PubChem CID 3447905) has the molecular formula C22H30N4OS and a molecular weight of 398.58 g/mol. Its IUPAC name is 4,4-dimethyl-N-(3-methylbutyl)-8-propyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine.

Molecular Properties

Compound Name4,4-dimethyl-N-(3-methylbutyl)-8-propyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine
PubChem CID3447905
Molecular FormulaC22H30N4OS
Molecular Weight398.58 g/mol
Exact Mass398.21
IUPAC Name4,4-dimethyl-N-(3-methylbutyl)-8-propyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine
SMILESCCCc1nc2sc3c(NCCC(C)C)ncnc3c2c2c1COC(C)(C)C2
InChIInChI=1S/C22H30N4OS/c1-6-7-16-15-11-27-22(4,5)10-14(15)17-18-19(28-21(17)26-16)20(25-12-24-18)23-9-8-13(2)3/h12-13H,6-11H2,1-5H3,(H,23,24,25)
InChIKeyZANBCNFYMWAQMN-UHFFFAOYSA-N
XLogP5.50
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.58
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4,4-dimethyl-N-(3-methylbutyl)-8-propyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-N-(3-methylbutyl)-8-propyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine?
The IUPAC name of 4,4-dimethyl-N-(3-methylbutyl)-8-propyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine (CID 3447905) is 4,4-dimethyl-N-(3-methylbutyl)-8-propyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine.
What is the SMILES notation for 4,4-dimethyl-N-(3-methylbutyl)-8-propyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine?
The canonical SMILES for 4,4-dimethyl-N-(3-methylbutyl)-8-propyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine is CCCc1nc2sc3c(NCCC(C)C)ncnc3c2c2c1COC(C)(C)C2.
What is the InChIKey of 4,4-dimethyl-N-(3-methylbutyl)-8-propyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine?
The InChIKey is ZANBCNFYMWAQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4OS/c1-6-7-16-15-11-27-22(4,5)10-14(15)17-18-19(28-21(17)26-16)20(25-12-24-18)23-9-8-13(2)3/h12-13H,6-11H2,1-5H3,(H,23,24,25).
What are the key properties of 4,4-dimethyl-N-(3-methylbutyl)-8-propyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine?
4,4-dimethyl-N-(3-methylbutyl)-8-propyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine has a molecular weight of 398.58 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-N-(3-methylbutyl)-8-propyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine is sourced from PubChem (CID 3447905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).