6-[4-[1-[(1-methylpyrrolidin-3-yl)amino]ethenylamino]piperidin-1-yl]pyridine-3-carboxylic acid

C18H27N5O2 — CID 89088097

IUPAC6-[4-[1-[(1-methylpyrrolidin-3-yl)amino]ethenylamino]piperidin-1-yl]pyridine-3-carboxylic acid
SMILESC=C(NC1CCN(c2ccc(C(=O)O)cn2)CC1)NC1CCN(C)C1
InChIInChI=1S/C18H27N5O2/c1-13(21-16-5-8-22(2)12-16)20-15-6-9-23(10-7-15)17-4-3-14(11-19-17)18(24)25/h3-4,11,15-16,20-21H,1,5-10,12H2,2H3,(H,24,25)
InChIKeySFPNRUQPAWFYSS-UHFFFAOYSA-N
MW345.45 g/mol
LogP1.10
Rot. Bonds6

About 6-[4-[1-[(1-methylpyrrolidin-3-yl)amino]ethenylamino]piperidin-1-yl]pyridine-3-carboxylic acid

6-[4-[1-[(1-methylpyrrolidin-3-yl)amino]ethenylamino]piperidin-1-yl]pyridine-3-carboxylic acid (PubChem CID 89088097) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 6-[4-[1-[(1-methylpyrrolidin-3-yl)amino]ethenylamino]piperidin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[1-[(1-methylpyrrolidin-3-yl)amino]ethenylamino]piperidin-1-yl]pyridine-3-carboxylic acid
PubChem CID89088097
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Name6-[4-[1-[(1-methylpyrrolidin-3-yl)amino]ethenylamino]piperidin-1-yl]pyridine-3-carboxylic acid
SMILESC=C(NC1CCN(c2ccc(C(=O)O)cn2)CC1)NC1CCN(C)C1
InChIInChI=1S/C18H27N5O2/c1-13(21-16-5-8-22(2)12-16)20-15-6-9-23(10-7-15)17-4-3-14(11-19-17)18(24)25/h3-4,11,15-16,20-21H,1,5-10,12H2,2H3,(H,24,25)
InChIKeySFPNRUQPAWFYSS-UHFFFAOYSA-N
XLogP1.10
TPSA80.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[1-[(1-methylpyrrolidin-3-yl)amino]ethenylamino]piperidin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[4-[1-[(1-methylpyrrolidin-3-yl)amino]ethenylamino]piperidin-1-yl]pyridine-3-carboxylic acid (CID 89088097) is 6-[4-[1-[(1-methylpyrrolidin-3-yl)amino]ethenylamino]piperidin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-[1-[(1-methylpyrrolidin-3-yl)amino]ethenylamino]piperidin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-[1-[(1-methylpyrrolidin-3-yl)amino]ethenylamino]piperidin-1-yl]pyridine-3-carboxylic acid is C=C(NC1CCN(c2ccc(C(=O)O)cn2)CC1)NC1CCN(C)C1.
What is the InChIKey of 6-[4-[1-[(1-methylpyrrolidin-3-yl)amino]ethenylamino]piperidin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is SFPNRUQPAWFYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2/c1-13(21-16-5-8-22(2)12-16)20-15-6-9-23(10-7-15)17-4-3-14(11-19-17)18(24)25/h3-4,11,15-16,20-21H,1,5-10,12H2,2H3,(H,24,25).
What are the key properties of 6-[4-[1-[(1-methylpyrrolidin-3-yl)amino]ethenylamino]piperidin-1-yl]pyridine-3-carboxylic acid?
6-[4-[1-[(1-methylpyrrolidin-3-yl)amino]ethenylamino]piperidin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 345.45 g/mol, XLogP of 1.10, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[1-[(1-methylpyrrolidin-3-yl)amino]ethenylamino]piperidin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 89088097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).