(E)-3-(6-acetamido-3-pyridinyl)-N-[[(2R)-1-[2,4-dimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrolidin-2-yl]methyl]prop-2-enamide

C34H37N5O3 — CID 10482991

IUPAC(E)-3-(6-acetamido-3-pyridinyl)-N-[[(2R)-1-[2,4-dimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrolidin-2-yl]methyl]prop-2-enamide
SMILESCC(=O)Nc1ccc(/C=C/C(=O)NC[C@H]2CCCN2c2ccc(C)c(COc3cccc4ccc(C)nc34)c2C)cn1
InChIInChI=1S/C34H37N5O3/c1-22-10-15-30(24(3)29(22)21-42-31-9-5-7-27-14-11-23(2)37-34(27)31)39-18-6-8-28(39)20-36-33(41)17-13-26-12-16-32(35-19-26)38-25(4)40/h5,7,9-17,19,28H,6,8,18,20-21H2,1-4H3,(H,36,41)(H,35,38,40)/b17-13+/t28-/m1/s1
InChIKeyIQVVEDLLOSLEGY-KZOIKXMBSA-N
MW563.70 g/mol
LogP5.89
Rot. Bonds9

About (E)-3-(6-acetamido-3-pyridinyl)-N-[[(2R)-1-[2,4-dimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrolidin-2-yl]methyl]prop-2-enamide

(E)-3-(6-acetamido-3-pyridinyl)-N-[[(2R)-1-[2,4-dimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrolidin-2-yl]methyl]prop-2-enamide (PubChem CID 10482991) has the molecular formula C34H37N5O3 and a molecular weight of 563.70 g/mol. Its IUPAC name is (E)-3-(6-acetamido-3-pyridinyl)-N-[[(2R)-1-[2,4-dimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrolidin-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-acetamido-3-pyridinyl)-N-[[(2R)-1-[2,4-dimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrolidin-2-yl]methyl]prop-2-enamide
PubChem CID10482991
Molecular FormulaC34H37N5O3
Molecular Weight563.70 g/mol
Exact Mass563.29
IUPAC Name(E)-3-(6-acetamido-3-pyridinyl)-N-[[(2R)-1-[2,4-dimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrolidin-2-yl]methyl]prop-2-enamide
SMILESCC(=O)Nc1ccc(/C=C/C(=O)NC[C@H]2CCCN2c2ccc(C)c(COc3cccc4ccc(C)nc34)c2C)cn1
InChIInChI=1S/C34H37N5O3/c1-22-10-15-30(24(3)29(22)21-42-31-9-5-7-27-14-11-23(2)37-34(27)31)39-18-6-8-28(39)20-36-33(41)17-13-26-12-16-32(35-19-26)38-25(4)40/h5,7,9-17,19,28H,6,8,18,20-21H2,1-4H3,(H,36,41)(H,35,38,40)/b17-13+/t28-/m1/s1
InChIKeyIQVVEDLLOSLEGY-KZOIKXMBSA-N
XLogP5.89
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.70
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(6-acetamido-3-pyridinyl)-N-[[(2R)-1-[2,4-dimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrolidin-2-yl]methyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-acetamido-3-pyridinyl)-N-[[(2R)-1-[2,4-dimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrolidin-2-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(6-acetamido-3-pyridinyl)-N-[[(2R)-1-[2,4-dimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrolidin-2-yl]methyl]prop-2-enamide (CID 10482991) is (E)-3-(6-acetamido-3-pyridinyl)-N-[[(2R)-1-[2,4-dimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrolidin-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(6-acetamido-3-pyridinyl)-N-[[(2R)-1-[2,4-dimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrolidin-2-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(6-acetamido-3-pyridinyl)-N-[[(2R)-1-[2,4-dimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrolidin-2-yl]methyl]prop-2-enamide is CC(=O)Nc1ccc(/C=C/C(=O)NC[C@H]2CCCN2c2ccc(C)c(COc3cccc4ccc(C)nc34)c2C)cn1.
What is the InChIKey of (E)-3-(6-acetamido-3-pyridinyl)-N-[[(2R)-1-[2,4-dimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrolidin-2-yl]methyl]prop-2-enamide?
The InChIKey is IQVVEDLLOSLEGY-KZOIKXMBSA-N. The full InChI is InChI=1S/C34H37N5O3/c1-22-10-15-30(24(3)29(22)21-42-31-9-5-7-27-14-11-23(2)37-34(27)31)39-18-6-8-28(39)20-36-33(41)17-13-26-12-16-32(35-19-26)38-25(4)40/h5,7,9-17,19,28H,6,8,18,20-21H2,1-4H3,(H,36,41)(H,35,38,40)/b17-13+/t28-/m1/s1.
What are the key properties of (E)-3-(6-acetamido-3-pyridinyl)-N-[[(2R)-1-[2,4-dimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrolidin-2-yl]methyl]prop-2-enamide?
(E)-3-(6-acetamido-3-pyridinyl)-N-[[(2R)-1-[2,4-dimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrolidin-2-yl]methyl]prop-2-enamide has a molecular weight of 563.70 g/mol, XLogP of 5.89, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-acetamido-3-pyridinyl)-N-[[(2R)-1-[2,4-dimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrolidin-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 10482991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).