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

C21H26N4OS — CID 1393221

IUPACN-[[(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
SMILESCC(C)c1nc2sc3c(NC[C@H]4CCCO4)ncnc3c2c2c1CCCC2
InChIInChI=1S/C21H26N4OS/c1-12(2)17-15-8-4-3-7-14(15)16-18-19(27-21(16)25-17)20(24-11-23-18)22-10-13-6-5-9-26-13/h11-13H,3-10H2,1-2H3,(H,22,23,24)/t13-/m1/s1
InChIKeyDIULBFYJCHGGJY-CYBMUJFWSA-N
MW382.53 g/mol
LogP4.83
Rot. Bonds4

About 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

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 (PubChem CID 1393221) has the molecular formula C21H26N4OS and a molecular weight of 382.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID1393221
Molecular FormulaC21H26N4OS
Molecular Weight382.53 g/mol
Exact Mass382.18
IUPAC NameN-[[(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
SMILESCC(C)c1nc2sc3c(NC[C@H]4CCCO4)ncnc3c2c2c1CCCC2
InChIInChI=1S/C21H26N4OS/c1-12(2)17-15-8-4-3-7-14(15)16-18-19(27-21(16)25-17)20(24-11-23-18)22-10-13-6-5-9-26-13/h11-13H,3-10H2,1-2H3,(H,22,23,24)/t13-/m1/s1
InChIKeyDIULBFYJCHGGJY-CYBMUJFWSA-N
XLogP4.83
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1nc2sc3c(NC[C@H]4CCCO4)ncnc3c2c2c1CCCC2.
What is the InChIKey of 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?
The InChIKey is DIULBFYJCHGGJY-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H26N4OS/c1-12(2)17-15-8-4-3-7-14(15)16-18-19(27-21(16)25-17)20(24-11-23-18)22-10-13-6-5-9-26-13/h11-13H,3-10H2,1-2H3,(H,22,23,24)/t13-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 382.53 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 1393221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).