6-[1'-(3-methoxypropyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide

C28H31N3O4S — CID 135207641

IUPAC6-[1'-(3-methoxypropyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
SMILESCOCCCN1CCC2(CC1)CC(=O)c1cc(-c3ccc(C(=O)NCc4cccs4)cn3)ccc1O2
InChIInChI=1S/C28H31N3O4S/c1-34-14-3-11-31-12-9-28(10-13-31)17-25(32)23-16-20(6-8-26(23)35-28)24-7-5-21(18-29-24)27(33)30-19-22-4-2-15-36-22/h2,4-8,15-16,18H,3,9-14,17,19H2,1H3,(H,30,33)
InChIKeyZCXMUNNVLWOBQS-UHFFFAOYSA-N
MW505.64 g/mol
LogP4.58
Rot. Bonds8

About 6-[1'-(3-methoxypropyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide

6-[1'-(3-methoxypropyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide (PubChem CID 135207641) has the molecular formula C28H31N3O4S and a molecular weight of 505.64 g/mol. Its IUPAC name is 6-[1'-(3-methoxypropyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[1'-(3-methoxypropyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
PubChem CID135207641
Molecular FormulaC28H31N3O4S
Molecular Weight505.64 g/mol
Exact Mass505.20
IUPAC Name6-[1'-(3-methoxypropyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
SMILESCOCCCN1CCC2(CC1)CC(=O)c1cc(-c3ccc(C(=O)NCc4cccs4)cn3)ccc1O2
InChIInChI=1S/C28H31N3O4S/c1-34-14-3-11-31-12-9-28(10-13-31)17-25(32)23-16-20(6-8-26(23)35-28)24-7-5-21(18-29-24)27(33)30-19-22-4-2-15-36-22/h2,4-8,15-16,18H,3,9-14,17,19H2,1H3,(H,30,33)
InChIKeyZCXMUNNVLWOBQS-UHFFFAOYSA-N
XLogP4.58
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 54.58
H-Bond Donors ≤ 51
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 6-[1'-(3-methoxypropyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide?
The IUPAC name of 6-[1'-(3-methoxypropyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide (CID 135207641) is 6-[1'-(3-methoxypropyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[1'-(3-methoxypropyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide?
The canonical SMILES for 6-[1'-(3-methoxypropyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide is COCCCN1CCC2(CC1)CC(=O)c1cc(-c3ccc(C(=O)NCc4cccs4)cn3)ccc1O2.
What is the InChIKey of 6-[1'-(3-methoxypropyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide?
The InChIKey is ZCXMUNNVLWOBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4S/c1-34-14-3-11-31-12-9-28(10-13-31)17-25(32)23-16-20(6-8-26(23)35-28)24-7-5-21(18-29-24)27(33)30-19-22-4-2-15-36-22/h2,4-8,15-16,18H,3,9-14,17,19H2,1H3,(H,30,33).
What are the key properties of 6-[1'-(3-methoxypropyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide?
6-[1'-(3-methoxypropyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide has a molecular weight of 505.64 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1'-(3-methoxypropyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide is sourced from PubChem (CID 135207641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).