2-[[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-4-one

C19H27N3O2 — CID 97146242

IUPAC2-[[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-4-one
SMILESCc1cc(C)c2[nH]c(CN3CC[C@](O)(CN(C)C)C3)cc(=O)c2c1
InChIInChI=1S/C19H27N3O2/c1-13-7-14(2)18-16(8-13)17(23)9-15(20-18)10-22-6-5-19(24,12-22)11-21(3)4/h7-9,24H,5-6,10-12H2,1-4H3,(H,20,23)/t19-/m0/s1
InChIKeyMDAQSKONVNWXPX-IBGZPJMESA-N
MW329.44 g/mol
LogP1.64
Rot. Bonds4

About 2-[[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-4-one

2-[[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-4-one (PubChem CID 97146242) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is 2-[[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-4-one
PubChem CID97146242
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name2-[[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-4-one
SMILESCc1cc(C)c2[nH]c(CN3CC[C@](O)(CN(C)C)C3)cc(=O)c2c1
InChIInChI=1S/C19H27N3O2/c1-13-7-14(2)18-16(8-13)17(23)9-15(20-18)10-22-6-5-19(24,12-22)11-21(3)4/h7-9,24H,5-6,10-12H2,1-4H3,(H,20,23)/t19-/m0/s1
InChIKeyMDAQSKONVNWXPX-IBGZPJMESA-N
XLogP1.64
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-4-one?
The IUPAC name of 2-[[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-4-one (CID 97146242) is 2-[[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-4-one.
What is the SMILES notation for 2-[[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-4-one?
The canonical SMILES for 2-[[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-4-one is Cc1cc(C)c2[nH]c(CN3CC[C@](O)(CN(C)C)C3)cc(=O)c2c1.
What is the InChIKey of 2-[[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-4-one?
The InChIKey is MDAQSKONVNWXPX-IBGZPJMESA-N. The full InChI is InChI=1S/C19H27N3O2/c1-13-7-14(2)18-16(8-13)17(23)9-15(20-18)10-22-6-5-19(24,12-22)11-21(3)4/h7-9,24H,5-6,10-12H2,1-4H3,(H,20,23)/t19-/m0/s1.
What are the key properties of 2-[[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-4-one?
2-[[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-4-one has a molecular weight of 329.44 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-4-one is sourced from PubChem (CID 97146242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).