(3S,3aR,6S,6aR)-N-(cyclohexylmethyl)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine

C22H36N4O2 — CID 11911952

IUPAC(3S,3aR,6S,6aR)-N-(cyclohexylmethyl)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
SMILESc1c(CC2CCCCC2)nnn1[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2NCC1CCCCC1
InChIInChI=1S/C22H36N4O2/c1-3-7-16(8-4-1)11-18-13-26(25-24-18)20-15-28-21-19(14-27-22(20)21)23-12-17-9-5-2-6-10-17/h13,16-17,19-23H,1-12,14-15H2/t19-,20-,21+,22+/m0/s1
InChIKeyPBQZLEWGGAEQNU-FNAHDJPLSA-N
MW388.56 g/mol
LogP3.28
Rot. Bonds6

About (3S,3aR,6S,6aR)-N-(cyclohexylmethyl)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine

(3S,3aR,6S,6aR)-N-(cyclohexylmethyl)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine (PubChem CID 11911952) has the molecular formula C22H36N4O2 and a molecular weight of 388.56 g/mol. Its IUPAC name is (3S,3aR,6S,6aR)-N-(cyclohexylmethyl)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine.

Molecular Properties

Compound Name(3S,3aR,6S,6aR)-N-(cyclohexylmethyl)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
PubChem CID11911952
Molecular FormulaC22H36N4O2
Molecular Weight388.56 g/mol
Exact Mass388.28
IUPAC Name(3S,3aR,6S,6aR)-N-(cyclohexylmethyl)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
SMILESc1c(CC2CCCCC2)nnn1[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2NCC1CCCCC1
InChIInChI=1S/C22H36N4O2/c1-3-7-16(8-4-1)11-18-13-26(25-24-18)20-15-28-21-19(14-27-22(20)21)23-12-17-9-5-2-6-10-17/h13,16-17,19-23H,1-12,14-15H2/t19-,20-,21+,22+/m0/s1
InChIKeyPBQZLEWGGAEQNU-FNAHDJPLSA-N
XLogP3.28
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S,3aR,6S,6aR)-N-(cyclohexylmethyl)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6S,6aR)-N-(cyclohexylmethyl)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine?
The IUPAC name of (3S,3aR,6S,6aR)-N-(cyclohexylmethyl)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine (CID 11911952) is (3S,3aR,6S,6aR)-N-(cyclohexylmethyl)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine.
What is the SMILES notation for (3S,3aR,6S,6aR)-N-(cyclohexylmethyl)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine?
The canonical SMILES for (3S,3aR,6S,6aR)-N-(cyclohexylmethyl)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine is c1c(CC2CCCCC2)nnn1[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2NCC1CCCCC1.
What is the InChIKey of (3S,3aR,6S,6aR)-N-(cyclohexylmethyl)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine?
The InChIKey is PBQZLEWGGAEQNU-FNAHDJPLSA-N. The full InChI is InChI=1S/C22H36N4O2/c1-3-7-16(8-4-1)11-18-13-26(25-24-18)20-15-28-21-19(14-27-22(20)21)23-12-17-9-5-2-6-10-17/h13,16-17,19-23H,1-12,14-15H2/t19-,20-,21+,22+/m0/s1.
What are the key properties of (3S,3aR,6S,6aR)-N-(cyclohexylmethyl)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine?
(3S,3aR,6S,6aR)-N-(cyclohexylmethyl)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine has a molecular weight of 388.56 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6S,6aR)-N-(cyclohexylmethyl)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine is sourced from PubChem (CID 11911952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).