2-(piperidin-1-ylmethyl)-3-pyrrolidin-1-ylbenzo[f]chromen-1-one

C23H26N2O2 — CID 3040349

IUPAC2-(piperidin-1-ylmethyl)-3-pyrrolidin-1-ylbenzo[f]chromen-1-one
SMILESO=c1c(CN2CCCCC2)c(N2CCCC2)oc2ccc3ccccc3c12
InChIInChI=1S/C23H26N2O2/c26-22-19(16-24-12-4-1-5-13-24)23(25-14-6-7-15-25)27-20-11-10-17-8-2-3-9-18(17)21(20)22/h2-3,8-11H,1,4-7,12-16H2
InChIKeyYWLASKAMSFDLBJ-UHFFFAOYSA-N
MW362.47 g/mol
LogP4.53
Rot. Bonds3

About 2-(piperidin-1-ylmethyl)-3-pyrrolidin-1-ylbenzo[f]chromen-1-one

2-(piperidin-1-ylmethyl)-3-pyrrolidin-1-ylbenzo[f]chromen-1-one (PubChem CID 3040349) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is 2-(piperidin-1-ylmethyl)-3-pyrrolidin-1-ylbenzo[f]chromen-1-one.

Molecular Properties

Compound Name2-(piperidin-1-ylmethyl)-3-pyrrolidin-1-ylbenzo[f]chromen-1-one
PubChem CID3040349
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Name2-(piperidin-1-ylmethyl)-3-pyrrolidin-1-ylbenzo[f]chromen-1-one
SMILESO=c1c(CN2CCCCC2)c(N2CCCC2)oc2ccc3ccccc3c12
InChIInChI=1S/C23H26N2O2/c26-22-19(16-24-12-4-1-5-13-24)23(25-14-6-7-15-25)27-20-11-10-17-8-2-3-9-18(17)21(20)22/h2-3,8-11H,1,4-7,12-16H2
InChIKeyYWLASKAMSFDLBJ-UHFFFAOYSA-N
XLogP4.53
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(piperidin-1-ylmethyl)-3-pyrrolidin-1-ylbenzo[f]chromen-1-one?
The IUPAC name of 2-(piperidin-1-ylmethyl)-3-pyrrolidin-1-ylbenzo[f]chromen-1-one (CID 3040349) is 2-(piperidin-1-ylmethyl)-3-pyrrolidin-1-ylbenzo[f]chromen-1-one.
What is the SMILES notation for 2-(piperidin-1-ylmethyl)-3-pyrrolidin-1-ylbenzo[f]chromen-1-one?
The canonical SMILES for 2-(piperidin-1-ylmethyl)-3-pyrrolidin-1-ylbenzo[f]chromen-1-one is O=c1c(CN2CCCCC2)c(N2CCCC2)oc2ccc3ccccc3c12.
What is the InChIKey of 2-(piperidin-1-ylmethyl)-3-pyrrolidin-1-ylbenzo[f]chromen-1-one?
The InChIKey is YWLASKAMSFDLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2/c26-22-19(16-24-12-4-1-5-13-24)23(25-14-6-7-15-25)27-20-11-10-17-8-2-3-9-18(17)21(20)22/h2-3,8-11H,1,4-7,12-16H2.
What are the key properties of 2-(piperidin-1-ylmethyl)-3-pyrrolidin-1-ylbenzo[f]chromen-1-one?
2-(piperidin-1-ylmethyl)-3-pyrrolidin-1-ylbenzo[f]chromen-1-one has a molecular weight of 362.47 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(piperidin-1-ylmethyl)-3-pyrrolidin-1-ylbenzo[f]chromen-1-one is sourced from PubChem (CID 3040349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).