N-[3-chloro-4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]phenyl]pyridine-2-carboxamide

C22H18ClN3O3 — CID 56649127

IUPACN-[3-chloro-4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]phenyl]pyridine-2-carboxamide
SMILESO=C(Nc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@@H]3CC2)c(Cl)c1)c1ccccn1
InChIInChI=1S/C22H18ClN3O3/c23-15-11-14(25-20(27)16-3-1-2-10-24-16)8-9-17(15)26-21(28)18-12-4-5-13(7-6-12)19(18)22(26)29/h1-5,8-13,18-19H,6-7H2,(H,25,27)/t12-,13+,18+,19-
InChIKeyOEBCNNQIIONBQQ-FUOYASODSA-N
MW407.86 g/mol
LogP3.69
Rot. Bonds3

About N-[3-chloro-4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]phenyl]pyridine-2-carboxamide

N-[3-chloro-4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]phenyl]pyridine-2-carboxamide (PubChem CID 56649127) has the molecular formula C22H18ClN3O3 and a molecular weight of 407.86 g/mol. Its IUPAC name is N-[3-chloro-4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]phenyl]pyridine-2-carboxamide
PubChem CID56649127
Molecular FormulaC22H18ClN3O3
Molecular Weight407.86 g/mol
Exact Mass407.10
IUPAC NameN-[3-chloro-4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]phenyl]pyridine-2-carboxamide
SMILESO=C(Nc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@@H]3CC2)c(Cl)c1)c1ccccn1
InChIInChI=1S/C22H18ClN3O3/c23-15-11-14(25-20(27)16-3-1-2-10-24-16)8-9-17(15)26-21(28)18-12-4-5-13(7-6-12)19(18)22(26)29/h1-5,8-13,18-19H,6-7H2,(H,25,27)/t12-,13+,18+,19-
InChIKeyOEBCNNQIIONBQQ-FUOYASODSA-N
XLogP3.69
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.86
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]phenyl]pyridine-2-carboxamide?
The IUPAC name of N-[3-chloro-4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]phenyl]pyridine-2-carboxamide (CID 56649127) is N-[3-chloro-4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]phenyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[3-chloro-4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]phenyl]pyridine-2-carboxamide?
The canonical SMILES for N-[3-chloro-4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]phenyl]pyridine-2-carboxamide is O=C(Nc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@@H]3CC2)c(Cl)c1)c1ccccn1.
What is the InChIKey of N-[3-chloro-4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]phenyl]pyridine-2-carboxamide?
The InChIKey is OEBCNNQIIONBQQ-FUOYASODSA-N. The full InChI is InChI=1S/C22H18ClN3O3/c23-15-11-14(25-20(27)16-3-1-2-10-24-16)8-9-17(15)26-21(28)18-12-4-5-13(7-6-12)19(18)22(26)29/h1-5,8-13,18-19H,6-7H2,(H,25,27)/t12-,13+,18+,19-.
What are the key properties of N-[3-chloro-4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]phenyl]pyridine-2-carboxamide?
N-[3-chloro-4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]phenyl]pyridine-2-carboxamide has a molecular weight of 407.86 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 56649127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).