7-(2-methylpropyl)-N-(oxolan-2-ylmethyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine

C21H26N4OS — CID 3747855

IUPAC7-(2-methylpropyl)-N-(oxolan-2-ylmethyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine
SMILESCC(C)Cc1nc2sc3c(NCC4CCCO4)ncnc3c2c2c1CCC2
InChIInChI=1S/C21H26N4OS/c1-12(2)9-16-14-6-3-7-15(14)17-18-19(27-21(17)25-16)20(24-11-23-18)22-10-13-5-4-8-26-13/h11-13H,3-10H2,1-2H3,(H,22,23,24)
InChIKeyODDPJRVMUOABQZ-UHFFFAOYSA-N
MW382.53 g/mol
LogP4.52
Rot. Bonds5

About 7-(2-methylpropyl)-N-(oxolan-2-ylmethyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine

7-(2-methylpropyl)-N-(oxolan-2-ylmethyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine (PubChem CID 3747855) has the molecular formula C21H26N4OS and a molecular weight of 382.53 g/mol. Its IUPAC name is 7-(2-methylpropyl)-N-(oxolan-2-ylmethyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine.

Molecular Properties

Compound Name7-(2-methylpropyl)-N-(oxolan-2-ylmethyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine
PubChem CID3747855
Molecular FormulaC21H26N4OS
Molecular Weight382.53 g/mol
Exact Mass382.18
IUPAC Name7-(2-methylpropyl)-N-(oxolan-2-ylmethyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine
SMILESCC(C)Cc1nc2sc3c(NCC4CCCO4)ncnc3c2c2c1CCC2
InChIInChI=1S/C21H26N4OS/c1-12(2)9-16-14-6-3-7-15(14)17-18-19(27-21(17)25-16)20(24-11-23-18)22-10-13-5-4-8-26-13/h11-13H,3-10H2,1-2H3,(H,22,23,24)
InChIKeyODDPJRVMUOABQZ-UHFFFAOYSA-N
XLogP4.52
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-(2-methylpropyl)-N-(oxolan-2-ylmethyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine with MolForge

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Related Compounds

N-[[(2R)-oxolan-2-yl]methyl]-8-propan-2-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 1393221
7-(2-methylpropyl)-14-methylsulfanyl-N-(oxolan-2-ylmethyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine
CID 3401498
2-[[7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]amino]ethylazanium
CID 7679184
N-[(2R)-butan-2-yl]-7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine
CID 7583656
8-(2-methylpropyl)-N-(2-morpholin-4-ium-4-ylethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
CID 7398761
8-(furan-2-yl)-N-(oxolan-2-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
CID 3747211
12-chloro-7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene
CID 929851
N,N-diethyl-7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine
CID 3722622
14-methylsulfanyl-N-(oxolan-2-ylmethyl)-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine
CID 3734059
4-[8-(2-methylpropyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl]morpholine
CID 1421223
4,4-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-8-pyrrolidin-1-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-amine
CID 1420731
N-(3-ethoxypropyl)-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine
CID 2002203

Frequently Asked Questions

What is the IUPAC name of 7-(2-methylpropyl)-N-(oxolan-2-ylmethyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine?
The IUPAC name of 7-(2-methylpropyl)-N-(oxolan-2-ylmethyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine (CID 3747855) is 7-(2-methylpropyl)-N-(oxolan-2-ylmethyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine.
What is the SMILES notation for 7-(2-methylpropyl)-N-(oxolan-2-ylmethyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine?
The canonical SMILES for 7-(2-methylpropyl)-N-(oxolan-2-ylmethyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine is CC(C)Cc1nc2sc3c(NCC4CCCO4)ncnc3c2c2c1CCC2.
What is the InChIKey of 7-(2-methylpropyl)-N-(oxolan-2-ylmethyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine?
The InChIKey is ODDPJRVMUOABQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4OS/c1-12(2)9-16-14-6-3-7-15(14)17-18-19(27-21(17)25-16)20(24-11-23-18)22-10-13-5-4-8-26-13/h11-13H,3-10H2,1-2H3,(H,22,23,24).
What are the key properties of 7-(2-methylpropyl)-N-(oxolan-2-ylmethyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine?
7-(2-methylpropyl)-N-(oxolan-2-ylmethyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine has a molecular weight of 382.53 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methylpropyl)-N-(oxolan-2-ylmethyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine is sourced from PubChem (CID 3747855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).