4-[(7S,8R)-7-hydroxy-1-methyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-2-yl]naphthalene-1-carbonitrile

C19H18N2O2 — CID 71101759

IUPAC4-[(7S,8R)-7-hydroxy-1-methyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-2-yl]naphthalene-1-carbonitrile
SMILESCC1C(c2ccc(C#N)c3ccccc23)C(=O)N2CC[C@H](O)[C@@H]12
InChIInChI=1S/C19H18N2O2/c1-11-17(19(23)21-9-8-16(22)18(11)21)15-7-6-12(10-20)13-4-2-3-5-14(13)15/h2-7,11,16-18,22H,8-9H2,1H3/t11?,16-,17?,18+/m0/s1
InChIKeyMPPDNDFPUUPDCE-QWOFEWRJSA-N
MW306.36 g/mol
LogP2.41
Rot. Bonds1

About 4-[(7S,8R)-7-hydroxy-1-methyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-2-yl]naphthalene-1-carbonitrile

4-[(7S,8R)-7-hydroxy-1-methyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-2-yl]naphthalene-1-carbonitrile (PubChem CID 71101759) has the molecular formula C19H18N2O2 and a molecular weight of 306.36 g/mol. Its IUPAC name is 4-[(7S,8R)-7-hydroxy-1-methyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-2-yl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[(7S,8R)-7-hydroxy-1-methyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-2-yl]naphthalene-1-carbonitrile
PubChem CID71101759
Molecular FormulaC19H18N2O2
Molecular Weight306.36 g/mol
Exact Mass306.14
IUPAC Name4-[(7S,8R)-7-hydroxy-1-methyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-2-yl]naphthalene-1-carbonitrile
SMILESCC1C(c2ccc(C#N)c3ccccc23)C(=O)N2CC[C@H](O)[C@@H]12
InChIInChI=1S/C19H18N2O2/c1-11-17(19(23)21-9-8-16(22)18(11)21)15-7-6-12(10-20)13-4-2-3-5-14(13)15/h2-7,11,16-18,22H,8-9H2,1H3/t11?,16-,17?,18+/m0/s1
InChIKeyMPPDNDFPUUPDCE-QWOFEWRJSA-N
XLogP2.41
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(7S,8R)-7-hydroxy-1-methyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-2-yl]naphthalene-1-carbonitrile?
The IUPAC name of 4-[(7S,8R)-7-hydroxy-1-methyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-2-yl]naphthalene-1-carbonitrile (CID 71101759) is 4-[(7S,8R)-7-hydroxy-1-methyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-2-yl]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[(7S,8R)-7-hydroxy-1-methyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-2-yl]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[(7S,8R)-7-hydroxy-1-methyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-2-yl]naphthalene-1-carbonitrile is CC1C(c2ccc(C#N)c3ccccc23)C(=O)N2CC[C@H](O)[C@@H]12.
What is the InChIKey of 4-[(7S,8R)-7-hydroxy-1-methyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-2-yl]naphthalene-1-carbonitrile?
The InChIKey is MPPDNDFPUUPDCE-QWOFEWRJSA-N. The full InChI is InChI=1S/C19H18N2O2/c1-11-17(19(23)21-9-8-16(22)18(11)21)15-7-6-12(10-20)13-4-2-3-5-14(13)15/h2-7,11,16-18,22H,8-9H2,1H3/t11?,16-,17?,18+/m0/s1.
What are the key properties of 4-[(7S,8R)-7-hydroxy-1-methyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-2-yl]naphthalene-1-carbonitrile?
4-[(7S,8R)-7-hydroxy-1-methyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-2-yl]naphthalene-1-carbonitrile has a molecular weight of 306.36 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7S,8R)-7-hydroxy-1-methyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-2-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 71101759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).