[7,8-dimethoxy-4-(morpholine-4-carboximidoyl)-6H-cyclohepta[c]pyridin-1-yl]-(3-ethoxyphenyl)methanone

C26H29N3O5 — CID 142966493

IUPAC[7,8-dimethoxy-4-(morpholine-4-carboximidoyl)-6H-cyclohepta[c]pyridin-1-yl]-(3-ethoxyphenyl)methanone
SMILES[H]/N=C(/c1cnc(C(=O)c2cccc(OCC)c2)c2c1=CCC(OC)=C(OC)C=2)N1CCOCC1
InChIInChI=1S/C26H29N3O5/c1-4-34-18-7-5-6-17(14-18)25(30)24-20-15-23(32-3)22(31-2)9-8-19(20)21(16-28-24)26(27)29-10-12-33-13-11-29/h5-8,14-16,27H,4,9-13H2,1-3H3/b27-26-
InChIKeyMFHVTEONAUBEGT-RQZHXJHFSA-N
MW463.53 g/mol
LogP1.84
Rot. Bonds7

About [7,8-dimethoxy-4-(morpholine-4-carboximidoyl)-6H-cyclohepta[c]pyridin-1-yl]-(3-ethoxyphenyl)methanone

[7,8-dimethoxy-4-(morpholine-4-carboximidoyl)-6H-cyclohepta[c]pyridin-1-yl]-(3-ethoxyphenyl)methanone (PubChem CID 142966493) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is [7,8-dimethoxy-4-(morpholine-4-carboximidoyl)-6H-cyclohepta[c]pyridin-1-yl]-(3-ethoxyphenyl)methanone.

Molecular Properties

Compound Name[7,8-dimethoxy-4-(morpholine-4-carboximidoyl)-6H-cyclohepta[c]pyridin-1-yl]-(3-ethoxyphenyl)methanone
PubChem CID142966493
Molecular FormulaC26H29N3O5
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC Name[7,8-dimethoxy-4-(morpholine-4-carboximidoyl)-6H-cyclohepta[c]pyridin-1-yl]-(3-ethoxyphenyl)methanone
SMILES[H]/N=C(/c1cnc(C(=O)c2cccc(OCC)c2)c2c1=CCC(OC)=C(OC)C=2)N1CCOCC1
InChIInChI=1S/C26H29N3O5/c1-4-34-18-7-5-6-17(14-18)25(30)24-20-15-23(32-3)22(31-2)9-8-19(20)21(16-28-24)26(27)29-10-12-33-13-11-29/h5-8,14-16,27H,4,9-13H2,1-3H3/b27-26-
InChIKeyMFHVTEONAUBEGT-RQZHXJHFSA-N
XLogP1.84
TPSA93.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7,8-dimethoxy-4-(morpholine-4-carboximidoyl)-6H-cyclohepta[c]pyridin-1-yl]-(3-ethoxyphenyl)methanone?
The IUPAC name of [7,8-dimethoxy-4-(morpholine-4-carboximidoyl)-6H-cyclohepta[c]pyridin-1-yl]-(3-ethoxyphenyl)methanone (CID 142966493) is [7,8-dimethoxy-4-(morpholine-4-carboximidoyl)-6H-cyclohepta[c]pyridin-1-yl]-(3-ethoxyphenyl)methanone.
What is the SMILES notation for [7,8-dimethoxy-4-(morpholine-4-carboximidoyl)-6H-cyclohepta[c]pyridin-1-yl]-(3-ethoxyphenyl)methanone?
The canonical SMILES for [7,8-dimethoxy-4-(morpholine-4-carboximidoyl)-6H-cyclohepta[c]pyridin-1-yl]-(3-ethoxyphenyl)methanone is [H]/N=C(/c1cnc(C(=O)c2cccc(OCC)c2)c2c1=CCC(OC)=C(OC)C=2)N1CCOCC1.
What is the InChIKey of [7,8-dimethoxy-4-(morpholine-4-carboximidoyl)-6H-cyclohepta[c]pyridin-1-yl]-(3-ethoxyphenyl)methanone?
The InChIKey is MFHVTEONAUBEGT-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H29N3O5/c1-4-34-18-7-5-6-17(14-18)25(30)24-20-15-23(32-3)22(31-2)9-8-19(20)21(16-28-24)26(27)29-10-12-33-13-11-29/h5-8,14-16,27H,4,9-13H2,1-3H3/b27-26-.
What are the key properties of [7,8-dimethoxy-4-(morpholine-4-carboximidoyl)-6H-cyclohepta[c]pyridin-1-yl]-(3-ethoxyphenyl)methanone?
[7,8-dimethoxy-4-(morpholine-4-carboximidoyl)-6H-cyclohepta[c]pyridin-1-yl]-(3-ethoxyphenyl)methanone has a molecular weight of 463.53 g/mol, XLogP of 1.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7,8-dimethoxy-4-(morpholine-4-carboximidoyl)-6H-cyclohepta[c]pyridin-1-yl]-(3-ethoxyphenyl)methanone is sourced from PubChem (CID 142966493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).