ethane;6-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-1-yl]-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3,6a-diamine

C20H31N7O2 — CID 143564578

IUPACethane;6-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-1-yl]-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3,6a-diamine
SMILESCC.NC1COC2(N)C1OCC2n1nnnc1-c1cccc(CN2CCCC2)c1
InChIInChI=1S/C18H25N7O2.C2H6/c19-14-10-27-18(20)15(11-26-16(14)18)25-17(21-22-23-25)13-5-3-4-12(8-13)9-24-6-1-2-7-24;1-2/h3-5,8,14-16H,1-2,6-7,9-11,19-20H2;1-2H3
InChIKeySUUSSSODPNTJSY-UHFFFAOYSA-N
MW401.52 g/mol
LogP0.91
Rot. Bonds4

About ethane;6-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-1-yl]-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3,6a-diamine

ethane;6-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-1-yl]-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3,6a-diamine (PubChem CID 143564578) has the molecular formula C20H31N7O2 and a molecular weight of 401.52 g/mol. Its IUPAC name is ethane;6-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-1-yl]-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3,6a-diamine.

Molecular Properties

Compound Nameethane;6-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-1-yl]-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3,6a-diamine
PubChem CID143564578
Molecular FormulaC20H31N7O2
Molecular Weight401.52 g/mol
Exact Mass401.25
IUPAC Nameethane;6-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-1-yl]-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3,6a-diamine
SMILESCC.NC1COC2(N)C1OCC2n1nnnc1-c1cccc(CN2CCCC2)c1
InChIInChI=1S/C18H25N7O2.C2H6/c19-14-10-27-18(20)15(11-26-16(14)18)25-17(21-22-23-25)13-5-3-4-12(8-13)9-24-6-1-2-7-24;1-2/h3-5,8,14-16H,1-2,6-7,9-11,19-20H2;1-2H3
InChIKeySUUSSSODPNTJSY-UHFFFAOYSA-N
XLogP0.91
TPSA117.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.52
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethane;6-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-1-yl]-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3,6a-diamine with MolForge

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Related Compounds

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
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
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
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
2-[5-[3-(morpholin-4-ylmethyl)phenyl]tetrazol-1-yl]acetonitrile
CID 84759169
1-methyl-4-[[3-(3-methylphenyl)phenyl]methyl]piperazine
CID 166864415
1-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120853991
(2S)-3-[(3-methylphenyl)methyl]-2-[1-[(3-methylphenyl)methyl]triazol-4-yl]-1,3-oxazolidine
CID 99966663
3-[1-(2,3-dichlorophenyl)tetrazol-5-yl]-5-[3-(pyrrolidin-1-ylmethyl)phenyl]pyridin-2-amine
CID 58179742
4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenol
CID 139355118
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 27094625
3-methyl-4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenol
CID 170764195

Frequently Asked Questions

What is the IUPAC name of ethane;6-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-1-yl]-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3,6a-diamine?
The IUPAC name of ethane;6-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-1-yl]-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3,6a-diamine (CID 143564578) is ethane;6-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-1-yl]-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3,6a-diamine.
What is the SMILES notation for ethane;6-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-1-yl]-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3,6a-diamine?
The canonical SMILES for ethane;6-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-1-yl]-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3,6a-diamine is CC.NC1COC2(N)C1OCC2n1nnnc1-c1cccc(CN2CCCC2)c1.
What is the InChIKey of ethane;6-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-1-yl]-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3,6a-diamine?
The InChIKey is SUUSSSODPNTJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7O2.C2H6/c19-14-10-27-18(20)15(11-26-16(14)18)25-17(21-22-23-25)13-5-3-4-12(8-13)9-24-6-1-2-7-24;1-2/h3-5,8,14-16H,1-2,6-7,9-11,19-20H2;1-2H3.
What are the key properties of ethane;6-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-1-yl]-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3,6a-diamine?
ethane;6-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-1-yl]-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3,6a-diamine has a molecular weight of 401.52 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-1-yl]-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3,6a-diamine is sourced from PubChem (CID 143564578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).