4,4-dimethyl-N-(3-methylbutyl)-8-morpholin-4-yl-5,11-dithia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine

C22H30N6OS2 — CID 2986815

IUPAC4,4-dimethyl-N-(3-methylbutyl)-8-morpholin-4-yl-5,11-dithia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine
SMILESCC(C)CCNc1nnnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)SC3
InChIInChI=1S/C22H30N6OS2/c1-13(2)5-6-23-19-18-17(25-27-26-19)16-14-11-22(3,4)30-12-15(14)20(24-21(16)31-18)28-7-9-29-10-8-28/h13H,5-12H2,1-4H3,(H,23,25,26)
InChIKeyKBQHLDYVMGKGBE-UHFFFAOYSA-N
MW458.66 g/mol
LogP4.50
Rot. Bonds5

About 4,4-dimethyl-N-(3-methylbutyl)-8-morpholin-4-yl-5,11-dithia-9,14,15,16-tetrazatetracyclo[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-morpholin-4-yl-5,11-dithia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine (PubChem CID 2986815) has the molecular formula C22H30N6OS2 and a molecular weight of 458.66 g/mol. Its IUPAC name is 4,4-dimethyl-N-(3-methylbutyl)-8-morpholin-4-yl-5,11-dithia-9,14,15,16-tetrazatetracyclo[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-morpholin-4-yl-5,11-dithia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine
PubChem CID2986815
Molecular FormulaC22H30N6OS2
Molecular Weight458.66 g/mol
Exact Mass458.19
IUPAC Name4,4-dimethyl-N-(3-methylbutyl)-8-morpholin-4-yl-5,11-dithia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine
SMILESCC(C)CCNc1nnnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)SC3
InChIInChI=1S/C22H30N6OS2/c1-13(2)5-6-23-19-18-17(25-27-26-19)16-14-11-22(3,4)30-12-15(14)20(24-21(16)31-18)28-7-9-29-10-8-28/h13H,5-12H2,1-4H3,(H,23,25,26)
InChIKeyKBQHLDYVMGKGBE-UHFFFAOYSA-N
XLogP4.50
TPSA76.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.66
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4,4-dimethyl-N-(3-methylbutyl)-8-morpholin-4-yl-5,11-dithia-9,14,15,16-tetrazatetracyclo[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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Launch Full Analysis

Related Compounds

N'-(8-morpholin-4-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)ethane-1,2-diamine
CID 135300066
N-(3-methylbutyl)-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
CID 3447903
8-morpholin-4-yl-N-(2-phenylethyl)-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine
CID 1262038
N-(8-morpholin-4-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)-N',N'-diphenylethane-1,2-diamine
CID 134998346
8-morpholin-4-yl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine
CID 134201429
4-(13-ethyl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12,14,16-hexaen-8-yl)morpholine
CID 159232559
N'-(4,4-dimethyl-8-morpholin-4-yl-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-yl)ethane-1,2-diamine
CID 3301343
(2R)-1-[(4,4-dimethyl-8-morpholin-4-yl-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-yl)amino]propan-2-ol
CID 28910256
3-[(4,4-dimethyl-15-methylsulfanyl-8-morpholin-4-yl-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-yl)amino]propan-1-ol
CID 3742279
N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethyl-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
CID 11677022
4-(13-pyrrolidin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-yl)morpholine
CID 3657822
(3-amino-12,12-dimethyl-8-morpholin-4-yl-5,11-dithia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-phenylmethanone
CID 5152628

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-N-(3-methylbutyl)-8-morpholin-4-yl-5,11-dithia-9,14,15,16-tetrazatetracyclo[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-morpholin-4-yl-5,11-dithia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine (CID 2986815) is 4,4-dimethyl-N-(3-methylbutyl)-8-morpholin-4-yl-5,11-dithia-9,14,15,16-tetrazatetracyclo[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-morpholin-4-yl-5,11-dithia-9,14,15,16-tetrazatetracyclo[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-morpholin-4-yl-5,11-dithia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine is CC(C)CCNc1nnnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)SC3.
What is the InChIKey of 4,4-dimethyl-N-(3-methylbutyl)-8-morpholin-4-yl-5,11-dithia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine?
The InChIKey is KBQHLDYVMGKGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6OS2/c1-13(2)5-6-23-19-18-17(25-27-26-19)16-14-11-22(3,4)30-12-15(14)20(24-21(16)31-18)28-7-9-29-10-8-28/h13H,5-12H2,1-4H3,(H,23,25,26).
What are the key properties of 4,4-dimethyl-N-(3-methylbutyl)-8-morpholin-4-yl-5,11-dithia-9,14,15,16-tetrazatetracyclo[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-morpholin-4-yl-5,11-dithia-9,14,15,16-tetrazatetracyclo[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 458.66 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-N-(3-methylbutyl)-8-morpholin-4-yl-5,11-dithia-9,14,15,16-tetrazatetracyclo[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 2986815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).