4-[6-methoxy-4-[(1-methylpiperidin-4-yl)amino]-7-(3-pyrrolidin-1-ylpropoxy)quinolin-2-yl]-1H-pyridin-2-one

C28H37N5O3 — CID 118613641

IUPAC4-[6-methoxy-4-[(1-methylpiperidin-4-yl)amino]-7-(3-pyrrolidin-1-ylpropoxy)quinolin-2-yl]-1H-pyridin-2-one
SMILESCOc1cc2c(NC3CCN(C)CC3)cc(-c3cc[nH]c(=O)c3)nc2cc1OCCCN1CCCC1
InChIInChI=1S/C28H37N5O3/c1-32-13-7-21(8-14-32)30-24-18-23(20-6-9-29-28(34)16-20)31-25-19-27(26(35-2)17-22(24)25)36-15-5-12-33-10-3-4-11-33/h6,9,16-19,21H,3-5,7-8,10-15H2,1-2H3,(H,29,34)(H,30,31)
InChIKeyZLBLKGAAVYRTLZ-UHFFFAOYSA-N
MW491.64 g/mol
LogP3.97
Rot. Bonds9

About 4-[6-methoxy-4-[(1-methylpiperidin-4-yl)amino]-7-(3-pyrrolidin-1-ylpropoxy)quinolin-2-yl]-1H-pyridin-2-one

4-[6-methoxy-4-[(1-methylpiperidin-4-yl)amino]-7-(3-pyrrolidin-1-ylpropoxy)quinolin-2-yl]-1H-pyridin-2-one (PubChem CID 118613641) has the molecular formula C28H37N5O3 and a molecular weight of 491.64 g/mol. Its IUPAC name is 4-[6-methoxy-4-[(1-methylpiperidin-4-yl)amino]-7-(3-pyrrolidin-1-ylpropoxy)quinolin-2-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[6-methoxy-4-[(1-methylpiperidin-4-yl)amino]-7-(3-pyrrolidin-1-ylpropoxy)quinolin-2-yl]-1H-pyridin-2-one
PubChem CID118613641
Molecular FormulaC28H37N5O3
Molecular Weight491.64 g/mol
Exact Mass491.29
IUPAC Name4-[6-methoxy-4-[(1-methylpiperidin-4-yl)amino]-7-(3-pyrrolidin-1-ylpropoxy)quinolin-2-yl]-1H-pyridin-2-one
SMILESCOc1cc2c(NC3CCN(C)CC3)cc(-c3cc[nH]c(=O)c3)nc2cc1OCCCN1CCCC1
InChIInChI=1S/C28H37N5O3/c1-32-13-7-21(8-14-32)30-24-18-23(20-6-9-29-28(34)16-20)31-25-19-27(26(35-2)17-22(24)25)36-15-5-12-33-10-3-4-11-33/h6,9,16-19,21H,3-5,7-8,10-15H2,1-2H3,(H,29,34)(H,30,31)
InChIKeyZLBLKGAAVYRTLZ-UHFFFAOYSA-N
XLogP3.97
TPSA82.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-methoxy-4-[(1-methylpiperidin-4-yl)amino]-7-(3-pyrrolidin-1-ylpropoxy)quinolin-2-yl]-1H-pyridin-2-one?
The IUPAC name of 4-[6-methoxy-4-[(1-methylpiperidin-4-yl)amino]-7-(3-pyrrolidin-1-ylpropoxy)quinolin-2-yl]-1H-pyridin-2-one (CID 118613641) is 4-[6-methoxy-4-[(1-methylpiperidin-4-yl)amino]-7-(3-pyrrolidin-1-ylpropoxy)quinolin-2-yl]-1H-pyridin-2-one.
What is the SMILES notation for 4-[6-methoxy-4-[(1-methylpiperidin-4-yl)amino]-7-(3-pyrrolidin-1-ylpropoxy)quinolin-2-yl]-1H-pyridin-2-one?
The canonical SMILES for 4-[6-methoxy-4-[(1-methylpiperidin-4-yl)amino]-7-(3-pyrrolidin-1-ylpropoxy)quinolin-2-yl]-1H-pyridin-2-one is COc1cc2c(NC3CCN(C)CC3)cc(-c3cc[nH]c(=O)c3)nc2cc1OCCCN1CCCC1.
What is the InChIKey of 4-[6-methoxy-4-[(1-methylpiperidin-4-yl)amino]-7-(3-pyrrolidin-1-ylpropoxy)quinolin-2-yl]-1H-pyridin-2-one?
The InChIKey is ZLBLKGAAVYRTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O3/c1-32-13-7-21(8-14-32)30-24-18-23(20-6-9-29-28(34)16-20)31-25-19-27(26(35-2)17-22(24)25)36-15-5-12-33-10-3-4-11-33/h6,9,16-19,21H,3-5,7-8,10-15H2,1-2H3,(H,29,34)(H,30,31).
What are the key properties of 4-[6-methoxy-4-[(1-methylpiperidin-4-yl)amino]-7-(3-pyrrolidin-1-ylpropoxy)quinolin-2-yl]-1H-pyridin-2-one?
4-[6-methoxy-4-[(1-methylpiperidin-4-yl)amino]-7-(3-pyrrolidin-1-ylpropoxy)quinolin-2-yl]-1H-pyridin-2-one has a molecular weight of 491.64 g/mol, XLogP of 3.97, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-methoxy-4-[(1-methylpiperidin-4-yl)amino]-7-(3-pyrrolidin-1-ylpropoxy)quinolin-2-yl]-1H-pyridin-2-one is sourced from PubChem (CID 118613641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).