2-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C18H23N3O2 — CID 163316975

IUPAC2-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCOC[C@@]12COC[C@@H]1CN(c1nc3c(cc1C#N)CCCC3)C2
InChIInChI=1S/C18H23N3O2/c1-22-11-18-10-21(8-15(18)9-23-12-18)17-14(7-19)6-13-4-2-3-5-16(13)20-17/h6,15H,2-5,8-12H2,1H3/t15-,18-/m0/s1
InChIKeyARFQFYBTSRTHSG-YJBOKZPZSA-N
MW313.40 g/mol
LogP1.93
Rot. Bonds3

About 2-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 163316975) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 2-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID163316975
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name2-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCOC[C@@]12COC[C@@H]1CN(c1nc3c(cc1C#N)CCCC3)C2
InChIInChI=1S/C18H23N3O2/c1-22-11-18-10-21(8-15(18)9-23-12-18)17-14(7-19)6-13-4-2-3-5-16(13)20-17/h6,15H,2-5,8-12H2,1H3/t15-,18-/m0/s1
InChIKeyARFQFYBTSRTHSG-YJBOKZPZSA-N
XLogP1.93
TPSA58.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 163316975) is 2-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is COC[C@@]12COC[C@@H]1CN(c1nc3c(cc1C#N)CCCC3)C2.
What is the InChIKey of 2-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is ARFQFYBTSRTHSG-YJBOKZPZSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-22-11-18-10-21(8-15(18)9-23-12-18)17-14(7-19)6-13-4-2-3-5-16(13)20-17/h6,15H,2-5,8-12H2,1H3/t15-,18-/m0/s1.
What are the key properties of 2-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 313.40 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 163316975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).