3-nitro-N-[3-(2-oxochromen-3-yl)phenyl]-4-piperidin-1-ylbenzamide

C27H23N3O5 — CID 3957477

IUPAC3-nitro-N-[3-(2-oxochromen-3-yl)phenyl]-4-piperidin-1-ylbenzamide
SMILESO=C(Nc1cccc(-c2cc3ccccc3oc2=O)c1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C27H23N3O5/c31-26(20-11-12-23(24(17-20)30(33)34)29-13-4-1-5-14-29)28-21-9-6-8-18(15-21)22-16-19-7-2-3-10-25(19)35-27(22)32/h2-3,6-12,15-17H,1,4-5,13-14H2,(H,28,31)
InChIKeyPGODYYJXNLFCLD-UHFFFAOYSA-N
MW469.50 g/mol
LogP5.61
Rot. Bonds5

About 3-nitro-N-[3-(2-oxochromen-3-yl)phenyl]-4-piperidin-1-ylbenzamide

3-nitro-N-[3-(2-oxochromen-3-yl)phenyl]-4-piperidin-1-ylbenzamide (PubChem CID 3957477) has the molecular formula C27H23N3O5 and a molecular weight of 469.50 g/mol. Its IUPAC name is 3-nitro-N-[3-(2-oxochromen-3-yl)phenyl]-4-piperidin-1-ylbenzamide.

Molecular Properties

Compound Name3-nitro-N-[3-(2-oxochromen-3-yl)phenyl]-4-piperidin-1-ylbenzamide
PubChem CID3957477
Molecular FormulaC27H23N3O5
Molecular Weight469.50 g/mol
Exact Mass469.16
IUPAC Name3-nitro-N-[3-(2-oxochromen-3-yl)phenyl]-4-piperidin-1-ylbenzamide
SMILESO=C(Nc1cccc(-c2cc3ccccc3oc2=O)c1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C27H23N3O5/c31-26(20-11-12-23(24(17-20)30(33)34)29-13-4-1-5-14-29)28-21-9-6-8-18(15-21)22-16-19-7-2-3-10-25(19)35-27(22)32/h2-3,6-12,15-17H,1,4-5,13-14H2,(H,28,31)
InChIKeyPGODYYJXNLFCLD-UHFFFAOYSA-N
XLogP5.61
TPSA105.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.50
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[3-(2-oxochromen-3-yl)phenyl]-4-piperidin-1-ylbenzamide?
The IUPAC name of 3-nitro-N-[3-(2-oxochromen-3-yl)phenyl]-4-piperidin-1-ylbenzamide (CID 3957477) is 3-nitro-N-[3-(2-oxochromen-3-yl)phenyl]-4-piperidin-1-ylbenzamide.
What is the SMILES notation for 3-nitro-N-[3-(2-oxochromen-3-yl)phenyl]-4-piperidin-1-ylbenzamide?
The canonical SMILES for 3-nitro-N-[3-(2-oxochromen-3-yl)phenyl]-4-piperidin-1-ylbenzamide is O=C(Nc1cccc(-c2cc3ccccc3oc2=O)c1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-[3-(2-oxochromen-3-yl)phenyl]-4-piperidin-1-ylbenzamide?
The InChIKey is PGODYYJXNLFCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O5/c31-26(20-11-12-23(24(17-20)30(33)34)29-13-4-1-5-14-29)28-21-9-6-8-18(15-21)22-16-19-7-2-3-10-25(19)35-27(22)32/h2-3,6-12,15-17H,1,4-5,13-14H2,(H,28,31).
What are the key properties of 3-nitro-N-[3-(2-oxochromen-3-yl)phenyl]-4-piperidin-1-ylbenzamide?
3-nitro-N-[3-(2-oxochromen-3-yl)phenyl]-4-piperidin-1-ylbenzamide has a molecular weight of 469.50 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[3-(2-oxochromen-3-yl)phenyl]-4-piperidin-1-ylbenzamide is sourced from PubChem (CID 3957477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).