N-[(3R,3aR,6S,6aS)-6-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-phenoxyacetamide

C26H30N6O4 — CID 163155239

IUPACN-[(3R,3aR,6S,6aS)-6-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)N[C@@H]1CO[C@@H]2[C@@H]1OC[C@@H]2n1nnnc1-c1cccc(CN2CCCC2)c1
InChIInChI=1S/C26H30N6O4/c33-23(17-34-20-9-2-1-3-10-20)27-21-15-35-25-22(16-36-24(21)25)32-26(28-29-30-32)19-8-6-7-18(13-19)14-31-11-4-5-12-31/h1-3,6-10,13,21-22,24-25H,4-5,11-12,14-17H2,(H,27,33)/t21-,22+,24-,25+/m1/s1
InChIKeyOVUUFAJYGKEZGF-OUMDNPPYSA-N
MW490.56 g/mol
LogP1.84
Rot. Bonds8

About N-[(3R,3aR,6S,6aS)-6-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-phenoxyacetamide

N-[(3R,3aR,6S,6aS)-6-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-phenoxyacetamide (PubChem CID 163155239) has the molecular formula C26H30N6O4 and a molecular weight of 490.56 g/mol. Its IUPAC name is N-[(3R,3aR,6S,6aS)-6-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[(3R,3aR,6S,6aS)-6-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-phenoxyacetamide
PubChem CID163155239
Molecular FormulaC26H30N6O4
Molecular Weight490.56 g/mol
Exact Mass490.23
IUPAC NameN-[(3R,3aR,6S,6aS)-6-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)N[C@@H]1CO[C@@H]2[C@@H]1OC[C@@H]2n1nnnc1-c1cccc(CN2CCCC2)c1
InChIInChI=1S/C26H30N6O4/c33-23(17-34-20-9-2-1-3-10-20)27-21-15-35-25-22(16-36-24(21)25)32-26(28-29-30-32)19-8-6-7-18(13-19)14-31-11-4-5-12-31/h1-3,6-10,13,21-22,24-25H,4-5,11-12,14-17H2,(H,27,33)/t21-,22+,24-,25+/m1/s1
InChIKeyOVUUFAJYGKEZGF-OUMDNPPYSA-N
XLogP1.84
TPSA103.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[(3S,3aR,6S,6aR)-6-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]furan-2-carboxamide
CID 11886140
N-[(3S,3aR,6S,6aR)-6-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-1-phenylmethanesulfonamide
CID 11886166
4-methoxy-N-[6-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]benzamide
CID 73134395
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-[(3R,3aR,6S,6aS)-6-(5-phenyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxyacetamide
CID 162916089
1-[(3S,3aR,6aR)-6-(5-phenyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea
CID 163446334
1-[(3S,3aR,6S,6aR)-6-[5-(3-methoxyphenyl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea
CID 40587815
N-[(3S,3aR,6S,6aR)-6-[5-(3-methoxyphenyl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]benzamide
CID 11887281
1-[(3S,3aR,6S,6aR)-6-(5-phenyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(4-phenoxyphenyl)urea
CID 38345754
2-[[(3S,3aR,6S,6aR)-6-(5-phenyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoic acid
CID 11886287
1-naphthalen-1-yl-3-[6-(5-phenyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]urea
CID 73134378
1-[(3S,3aS,6R,6aR)-6-(5-phenyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-naphthalen-1-ylurea
CID 162804195

Frequently Asked Questions

What is the IUPAC name of N-[(3R,3aR,6S,6aS)-6-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-phenoxyacetamide?
The IUPAC name of N-[(3R,3aR,6S,6aS)-6-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-phenoxyacetamide (CID 163155239) is N-[(3R,3aR,6S,6aS)-6-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-phenoxyacetamide.
What is the SMILES notation for N-[(3R,3aR,6S,6aS)-6-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-phenoxyacetamide?
The canonical SMILES for N-[(3R,3aR,6S,6aS)-6-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-phenoxyacetamide is O=C(COc1ccccc1)N[C@@H]1CO[C@@H]2[C@@H]1OC[C@@H]2n1nnnc1-c1cccc(CN2CCCC2)c1.
What is the InChIKey of N-[(3R,3aR,6S,6aS)-6-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-phenoxyacetamide?
The InChIKey is OVUUFAJYGKEZGF-OUMDNPPYSA-N. The full InChI is InChI=1S/C26H30N6O4/c33-23(17-34-20-9-2-1-3-10-20)27-21-15-35-25-22(16-36-24(21)25)32-26(28-29-30-32)19-8-6-7-18(13-19)14-31-11-4-5-12-31/h1-3,6-10,13,21-22,24-25H,4-5,11-12,14-17H2,(H,27,33)/t21-,22+,24-,25+/m1/s1.
What are the key properties of N-[(3R,3aR,6S,6aS)-6-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-phenoxyacetamide?
N-[(3R,3aR,6S,6aS)-6-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-phenoxyacetamide has a molecular weight of 490.56 g/mol, XLogP of 1.84, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,3aR,6S,6aS)-6-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-phenoxyacetamide is sourced from PubChem (CID 163155239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).