5-[3-[(3S,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile

C18H26N4O2 — CID 97001515

IUPAC5-[3-[(3S,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1C[C@@H](C)[C@H](N(C)C)C1
InChIInChI=1S/C18H26N4O2/c1-11-9-22(10-16(11)21(4)5)17(23)7-6-14-12(2)15(8-19)18(24)20-13(14)3/h11,16H,6-7,9-10H2,1-5H3,(H,20,24)/t11-,16-/m1/s1
InChIKeyQMUPAQFRZNOGIP-BDJLRTHQSA-N
MW330.43 g/mol
LogP1.20
Rot. Bonds4

About 5-[3-[(3S,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile

5-[3-[(3S,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 97001515) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 5-[3-[(3S,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[3-[(3S,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID97001515
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC Name5-[3-[(3S,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1C[C@@H](C)[C@H](N(C)C)C1
InChIInChI=1S/C18H26N4O2/c1-11-9-22(10-16(11)21(4)5)17(23)7-6-14-12(2)15(8-19)18(24)20-13(14)3/h11,16H,6-7,9-10H2,1-5H3,(H,20,24)/t11-,16-/m1/s1
InChIKeyQMUPAQFRZNOGIP-BDJLRTHQSA-N
XLogP1.20
TPSA80.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(3S,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 5-[3-[(3S,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile (CID 97001515) is 5-[3-[(3S,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 5-[3-[(3S,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 5-[3-[(3S,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile is Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1C[C@@H](C)[C@H](N(C)C)C1.
What is the InChIKey of 5-[3-[(3S,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is QMUPAQFRZNOGIP-BDJLRTHQSA-N. The full InChI is InChI=1S/C18H26N4O2/c1-11-9-22(10-16(11)21(4)5)17(23)7-6-14-12(2)15(8-19)18(24)20-13(14)3/h11,16H,6-7,9-10H2,1-5H3,(H,20,24)/t11-,16-/m1/s1.
What are the key properties of 5-[3-[(3S,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile?
5-[3-[(3S,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 330.43 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(3S,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 97001515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).