3-[[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one

C18H24N2O5 — CID 56701960

IUPAC3-[[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one
SMILESCOc1cc2cc(CN3C[C@@H](CO)[C@H](CO)C3)c(=O)[nH]c2cc1OC
InChIInChI=1S/C18H24N2O5/c1-24-16-4-11-3-12(18(23)19-15(11)5-17(16)25-2)6-20-7-13(9-21)14(8-20)10-22/h3-5,13-14,21-22H,6-10H2,1-2H3,(H,19,23)/t13-,14-/m0/s1
InChIKeySXLPZOCCPSOXSA-KBPBESRZSA-N
MW348.40 g/mol
LogP0.58
Rot. Bonds6

About 3-[[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one

3-[[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one (PubChem CID 56701960) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is 3-[[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one
PubChem CID56701960
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Name3-[[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one
SMILESCOc1cc2cc(CN3C[C@@H](CO)[C@H](CO)C3)c(=O)[nH]c2cc1OC
InChIInChI=1S/C18H24N2O5/c1-24-16-4-11-3-12(18(23)19-15(11)5-17(16)25-2)6-20-7-13(9-21)14(8-20)10-22/h3-5,13-14,21-22H,6-10H2,1-2H3,(H,19,23)/t13-,14-/m0/s1
InChIKeySXLPZOCCPSOXSA-KBPBESRZSA-N
XLogP0.58
TPSA95.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one?
The IUPAC name of 3-[[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one (CID 56701960) is 3-[[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one is COc1cc2cc(CN3C[C@@H](CO)[C@H](CO)C3)c(=O)[nH]c2cc1OC.
What is the InChIKey of 3-[[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one?
The InChIKey is SXLPZOCCPSOXSA-KBPBESRZSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-24-16-4-11-3-12(18(23)19-15(11)5-17(16)25-2)6-20-7-13(9-21)14(8-20)10-22/h3-5,13-14,21-22H,6-10H2,1-2H3,(H,19,23)/t13-,14-/m0/s1.
What are the key properties of 3-[[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one?
3-[[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one has a molecular weight of 348.40 g/mol, XLogP of 0.58, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one is sourced from PubChem (CID 56701960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).