(3R,3aR,6S,6aS)-6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-N-(3-phenylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine

C23H25N5O5 — CID 163179002

IUPAC(3R,3aR,6S,6aS)-6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-N-(3-phenylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
SMILESc1ccc(CCCN[C@@H]2CO[C@@H]3[C@@H]2OC[C@@H]3n2nnnc2Oc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C23H25N5O5/c1-2-5-15(6-3-1)7-4-10-24-17-12-29-22-18(13-30-21(17)22)28-23(25-26-27-28)33-16-8-9-19-20(11-16)32-14-31-19/h1-3,5-6,8-9,11,17-18,21-22,24H,4,7,10,12-14H2/t17-,18+,21-,22+/m1/s1
InChIKeyYJGFLVCFNIJSDR-OSZJIOELSA-N
MW451.48 g/mol
LogP2.12
Rot. Bonds8

About (3R,3aR,6S,6aS)-6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-N-(3-phenylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine

(3R,3aR,6S,6aS)-6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-N-(3-phenylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine (PubChem CID 163179002) has the molecular formula C23H25N5O5 and a molecular weight of 451.48 g/mol. Its IUPAC name is (3R,3aR,6S,6aS)-6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-N-(3-phenylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine.

Molecular Properties

Compound Name(3R,3aR,6S,6aS)-6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-N-(3-phenylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
PubChem CID163179002
Molecular FormulaC23H25N5O5
Molecular Weight451.48 g/mol
Exact Mass451.19
IUPAC Name(3R,3aR,6S,6aS)-6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-N-(3-phenylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
SMILESc1ccc(CCCN[C@@H]2CO[C@@H]3[C@@H]2OC[C@@H]3n2nnnc2Oc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C23H25N5O5/c1-2-5-15(6-3-1)7-4-10-24-17-12-29-22-18(13-30-21(17)22)28-23(25-26-27-28)33-16-8-9-19-20(11-16)32-14-31-19/h1-3,5-6,8-9,11,17-18,21-22,24H,4,7,10,12-14H2/t17-,18+,21-,22+/m1/s1
InChIKeyYJGFLVCFNIJSDR-OSZJIOELSA-N
XLogP2.12
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3R,3aR,6S,6aS)-6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-N-(3-phenylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[[6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]methyl]benzonitrile
CID 74687733
(3S,3aS,6R,6aR)-6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
CID 163175669
N-[(3S,3aS,6R,6aR)-6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]pyrimidine-5-carboxamide
CID 162806634
N-[6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]pyrimidine-5-carboxamide
CID 73132675
[(3S,3aR,6S,6aR)-6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-(cyclopropylmethyl)azanium
CID 11886237
N-(3-phenylpropyl)-6-(4-phenyltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
CID 73138717
1-[(3S,3aR,6S,6aR)-6-(5-phenoxytetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-benzylurea
CID 11886192
N-[(3S,3aR,6S,6aR)-6-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-phenoxyacetamide
CID 11887241
N-(cyclopropylmethyl)-6-[5-(3-morpholin-4-ylphenoxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
CID 74685832
2-[2-[[(3S,3aR,6S,6aR)-6-(5-phenoxytetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethoxy]acetic acid
CID 11886297
6-[5-(4-imidazol-1-ylphenoxy)tetrazol-1-yl]-N-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
CID 73132391
1-[(3S,3aR,6S,6aR)-6-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-phenylurea
CID 11887248

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6S,6aS)-6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-N-(3-phenylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine?
The IUPAC name of (3R,3aR,6S,6aS)-6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-N-(3-phenylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine (CID 163179002) is (3R,3aR,6S,6aS)-6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-N-(3-phenylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine.
What is the SMILES notation for (3R,3aR,6S,6aS)-6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-N-(3-phenylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine?
The canonical SMILES for (3R,3aR,6S,6aS)-6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-N-(3-phenylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine is c1ccc(CCCN[C@@H]2CO[C@@H]3[C@@H]2OC[C@@H]3n2nnnc2Oc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (3R,3aR,6S,6aS)-6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-N-(3-phenylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine?
The InChIKey is YJGFLVCFNIJSDR-OSZJIOELSA-N. The full InChI is InChI=1S/C23H25N5O5/c1-2-5-15(6-3-1)7-4-10-24-17-12-29-22-18(13-30-21(17)22)28-23(25-26-27-28)33-16-8-9-19-20(11-16)32-14-31-19/h1-3,5-6,8-9,11,17-18,21-22,24H,4,7,10,12-14H2/t17-,18+,21-,22+/m1/s1.
What are the key properties of (3R,3aR,6S,6aS)-6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-N-(3-phenylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine?
(3R,3aR,6S,6aS)-6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-N-(3-phenylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine has a molecular weight of 451.48 g/mol, XLogP of 2.12, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6S,6aS)-6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-N-(3-phenylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine is sourced from PubChem (CID 163179002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).