N-(5-chloro-2-pyridinyl)-1-[(7-methoxy-2-oxochromen-4-yl)methyl]piperidine-4-carboxamide

C22H22ClN3O4 — CID 55816066

IUPACN-(5-chloro-2-pyridinyl)-1-[(7-methoxy-2-oxochromen-4-yl)methyl]piperidine-4-carboxamide
SMILESCOc1ccc2c(CN3CCC(C(=O)Nc4ccc(Cl)cn4)CC3)cc(=O)oc2c1
InChIInChI=1S/C22H22ClN3O4/c1-29-17-3-4-18-15(10-21(27)30-19(18)11-17)13-26-8-6-14(7-9-26)22(28)25-20-5-2-16(23)12-24-20/h2-5,10-12,14H,6-9,13H2,1H3,(H,24,25,28)
InChIKeyJLUOZSGLAHEIGL-UHFFFAOYSA-N
MW427.89 g/mol
LogP3.70
Rot. Bonds5

About N-(5-chloro-2-pyridinyl)-1-[(7-methoxy-2-oxochromen-4-yl)methyl]piperidine-4-carboxamide

N-(5-chloro-2-pyridinyl)-1-[(7-methoxy-2-oxochromen-4-yl)methyl]piperidine-4-carboxamide (PubChem CID 55816066) has the molecular formula C22H22ClN3O4 and a molecular weight of 427.89 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-1-[(7-methoxy-2-oxochromen-4-yl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-1-[(7-methoxy-2-oxochromen-4-yl)methyl]piperidine-4-carboxamide
PubChem CID55816066
Molecular FormulaC22H22ClN3O4
Molecular Weight427.89 g/mol
Exact Mass427.13
IUPAC NameN-(5-chloro-2-pyridinyl)-1-[(7-methoxy-2-oxochromen-4-yl)methyl]piperidine-4-carboxamide
SMILESCOc1ccc2c(CN3CCC(C(=O)Nc4ccc(Cl)cn4)CC3)cc(=O)oc2c1
InChIInChI=1S/C22H22ClN3O4/c1-29-17-3-4-18-15(10-21(27)30-19(18)11-17)13-26-8-6-14(7-9-26)22(28)25-20-5-2-16(23)12-24-20/h2-5,10-12,14H,6-9,13H2,1H3,(H,24,25,28)
InChIKeyJLUOZSGLAHEIGL-UHFFFAOYSA-N
XLogP3.70
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-1-[(7-methoxy-2-oxochromen-4-yl)methyl]piperidine-4-carboxamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-1-[(7-methoxy-2-oxochromen-4-yl)methyl]piperidine-4-carboxamide (CID 55816066) is N-(5-chloro-2-pyridinyl)-1-[(7-methoxy-2-oxochromen-4-yl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-1-[(7-methoxy-2-oxochromen-4-yl)methyl]piperidine-4-carboxamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-1-[(7-methoxy-2-oxochromen-4-yl)methyl]piperidine-4-carboxamide is COc1ccc2c(CN3CCC(C(=O)Nc4ccc(Cl)cn4)CC3)cc(=O)oc2c1.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-1-[(7-methoxy-2-oxochromen-4-yl)methyl]piperidine-4-carboxamide?
The InChIKey is JLUOZSGLAHEIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O4/c1-29-17-3-4-18-15(10-21(27)30-19(18)11-17)13-26-8-6-14(7-9-26)22(28)25-20-5-2-16(23)12-24-20/h2-5,10-12,14H,6-9,13H2,1H3,(H,24,25,28).
What are the key properties of N-(5-chloro-2-pyridinyl)-1-[(7-methoxy-2-oxochromen-4-yl)methyl]piperidine-4-carboxamide?
N-(5-chloro-2-pyridinyl)-1-[(7-methoxy-2-oxochromen-4-yl)methyl]piperidine-4-carboxamide has a molecular weight of 427.89 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-1-[(7-methoxy-2-oxochromen-4-yl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 55816066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).