5-[[4-(6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)anilino]-hydroxymethyl]-1-N,3-N-bis[4-(6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]benzene-1,3-dicarboxamide

C51H44N6O3 — CID 126639015

IUPAC5-[[4-(6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)anilino]-hydroxymethyl]-1-N,3-N-bis[4-(6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]benzene-1,3-dicarboxamide
SMILESO=C(Nc1ccc(-c2cc3c(cn2)CCC3)cc1)c1cc(C(=O)Nc2ccc(-c3cc4c(cn3)CCC4)cc2)cc(C(O)Nc2ccc(-c3cc4c(cn3)CCC4)cc2)c1
InChIInChI=1S/C51H44N6O3/c58-49(55-43-16-10-31(11-17-43)46-25-34-4-1-7-37(34)28-52-46)40-22-41(50(59)56-44-18-12-32(13-19-44)47-26-35-5-2-8-38(35)29-53-47)24-42(23-40)51(60)57-45-20-14-33(15-21-45)48-27-36-6-3-9-39(36)30-54-48/h10-30,49,55,58H,1-9H2,(H,56,59)(H,57,60)
InChIKeyBMTTZRHEGBHPPX-UHFFFAOYSA-N
MW788.95 g/mol
LogP9.95
Rot. Bonds10

About 5-[[4-(6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)anilino]-hydroxymethyl]-1-N,3-N-bis[4-(6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]benzene-1,3-dicarboxamide

5-[[4-(6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)anilino]-hydroxymethyl]-1-N,3-N-bis[4-(6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]benzene-1,3-dicarboxamide (PubChem CID 126639015) has the molecular formula C51H44N6O3 and a molecular weight of 788.95 g/mol. Its IUPAC name is 5-[[4-(6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)anilino]-hydroxymethyl]-1-N,3-N-bis[4-(6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name5-[[4-(6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)anilino]-hydroxymethyl]-1-N,3-N-bis[4-(6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]benzene-1,3-dicarboxamide
PubChem CID126639015
Molecular FormulaC51H44N6O3
Molecular Weight788.95 g/mol
Exact Mass788.35
IUPAC Name5-[[4-(6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)anilino]-hydroxymethyl]-1-N,3-N-bis[4-(6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]benzene-1,3-dicarboxamide
SMILESO=C(Nc1ccc(-c2cc3c(cn2)CCC3)cc1)c1cc(C(=O)Nc2ccc(-c3cc4c(cn3)CCC4)cc2)cc(C(O)Nc2ccc(-c3cc4c(cn3)CCC4)cc2)c1
InChIInChI=1S/C51H44N6O3/c58-49(55-43-16-10-31(11-17-43)46-25-34-4-1-7-37(34)28-52-46)40-22-41(50(59)56-44-18-12-32(13-19-44)47-26-35-5-2-8-38(35)29-53-47)24-42(23-40)51(60)57-45-20-14-33(15-21-45)48-27-36-6-3-9-39(36)30-54-48/h10-30,49,55,58H,1-9H2,(H,56,59)(H,57,60)
InChIKeyBMTTZRHEGBHPPX-UHFFFAOYSA-N
XLogP9.95
TPSA129.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.95
LogP ≤ 59.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 5-[[4-(6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)anilino]-hydroxymethyl]-1-N,3-N-bis[4-(6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]benzene-1,3-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)anilino]-hydroxymethyl]-1-N,3-N-bis[4-(6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]benzene-1,3-dicarboxamide?
The IUPAC name of 5-[[4-(6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)anilino]-hydroxymethyl]-1-N,3-N-bis[4-(6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]benzene-1,3-dicarboxamide (CID 126639015) is 5-[[4-(6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)anilino]-hydroxymethyl]-1-N,3-N-bis[4-(6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 5-[[4-(6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)anilino]-hydroxymethyl]-1-N,3-N-bis[4-(6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 5-[[4-(6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)anilino]-hydroxymethyl]-1-N,3-N-bis[4-(6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]benzene-1,3-dicarboxamide is O=C(Nc1ccc(-c2cc3c(cn2)CCC3)cc1)c1cc(C(=O)Nc2ccc(-c3cc4c(cn3)CCC4)cc2)cc(C(O)Nc2ccc(-c3cc4c(cn3)CCC4)cc2)c1.
What is the InChIKey of 5-[[4-(6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)anilino]-hydroxymethyl]-1-N,3-N-bis[4-(6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]benzene-1,3-dicarboxamide?
The InChIKey is BMTTZRHEGBHPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H44N6O3/c58-49(55-43-16-10-31(11-17-43)46-25-34-4-1-7-37(34)28-52-46)40-22-41(50(59)56-44-18-12-32(13-19-44)47-26-35-5-2-8-38(35)29-53-47)24-42(23-40)51(60)57-45-20-14-33(15-21-45)48-27-36-6-3-9-39(36)30-54-48/h10-30,49,55,58H,1-9H2,(H,56,59)(H,57,60).
What are the key properties of 5-[[4-(6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)anilino]-hydroxymethyl]-1-N,3-N-bis[4-(6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]benzene-1,3-dicarboxamide?
5-[[4-(6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)anilino]-hydroxymethyl]-1-N,3-N-bis[4-(6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]benzene-1,3-dicarboxamide has a molecular weight of 788.95 g/mol, XLogP of 9.95, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)anilino]-hydroxymethyl]-1-N,3-N-bis[4-(6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 126639015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).