3-[2-(4-morpholin-4-ylphenoxy)ethyl]-9-(1-pyridin-2-ylpyrrolo[2,3-c]pyridin-3-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one

C37H32N6O3 — CID 69219803

IUPAC3-[2-(4-morpholin-4-ylphenoxy)ethyl]-9-(1-pyridin-2-ylpyrrolo[2,3-c]pyridin-3-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
SMILESO=C1Nc2cc(CCOc3ccc(N4CCOCC4)cc3)ccc2Nc2cc(-c3cn(-c4ccccn4)c4cnccc34)ccc21
InChIInChI=1S/C37H32N6O3/c44-37-30-10-5-26(31-24-43(36-3-1-2-14-39-36)35-23-38-15-12-29(31)35)22-33(30)40-32-11-4-25(21-34(32)41-37)13-18-46-28-8-6-27(7-9-28)42-16-19-45-20-17-42/h1-12,14-15,21-24,40H,13,16-20H2,(H,41,44)
InChIKeyQUVYYIDNDXHDSD-UHFFFAOYSA-N
MW608.70 g/mol
LogP6.85
Rot. Bonds7

About 3-[2-(4-morpholin-4-ylphenoxy)ethyl]-9-(1-pyridin-2-ylpyrrolo[2,3-c]pyridin-3-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one

3-[2-(4-morpholin-4-ylphenoxy)ethyl]-9-(1-pyridin-2-ylpyrrolo[2,3-c]pyridin-3-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one (PubChem CID 69219803) has the molecular formula C37H32N6O3 and a molecular weight of 608.70 g/mol. Its IUPAC name is 3-[2-(4-morpholin-4-ylphenoxy)ethyl]-9-(1-pyridin-2-ylpyrrolo[2,3-c]pyridin-3-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name3-[2-(4-morpholin-4-ylphenoxy)ethyl]-9-(1-pyridin-2-ylpyrrolo[2,3-c]pyridin-3-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
PubChem CID69219803
Molecular FormulaC37H32N6O3
Molecular Weight608.70 g/mol
Exact Mass608.25
IUPAC Name3-[2-(4-morpholin-4-ylphenoxy)ethyl]-9-(1-pyridin-2-ylpyrrolo[2,3-c]pyridin-3-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
SMILESO=C1Nc2cc(CCOc3ccc(N4CCOCC4)cc3)ccc2Nc2cc(-c3cn(-c4ccccn4)c4cnccc34)ccc21
InChIInChI=1S/C37H32N6O3/c44-37-30-10-5-26(31-24-43(36-3-1-2-14-39-36)35-23-38-15-12-29(31)35)22-33(30)40-32-11-4-25(21-34(32)41-37)13-18-46-28-8-6-27(7-9-28)42-16-19-45-20-17-42/h1-12,14-15,21-24,40H,13,16-20H2,(H,41,44)
InChIKeyQUVYYIDNDXHDSD-UHFFFAOYSA-N
XLogP6.85
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.70
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-morpholin-4-ylphenoxy)ethyl]-9-(1-pyridin-2-ylpyrrolo[2,3-c]pyridin-3-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 3-[2-(4-morpholin-4-ylphenoxy)ethyl]-9-(1-pyridin-2-ylpyrrolo[2,3-c]pyridin-3-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one (CID 69219803) is 3-[2-(4-morpholin-4-ylphenoxy)ethyl]-9-(1-pyridin-2-ylpyrrolo[2,3-c]pyridin-3-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 3-[2-(4-morpholin-4-ylphenoxy)ethyl]-9-(1-pyridin-2-ylpyrrolo[2,3-c]pyridin-3-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 3-[2-(4-morpholin-4-ylphenoxy)ethyl]-9-(1-pyridin-2-ylpyrrolo[2,3-c]pyridin-3-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one is O=C1Nc2cc(CCOc3ccc(N4CCOCC4)cc3)ccc2Nc2cc(-c3cn(-c4ccccn4)c4cnccc34)ccc21.
What is the InChIKey of 3-[2-(4-morpholin-4-ylphenoxy)ethyl]-9-(1-pyridin-2-ylpyrrolo[2,3-c]pyridin-3-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The InChIKey is QUVYYIDNDXHDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32N6O3/c44-37-30-10-5-26(31-24-43(36-3-1-2-14-39-36)35-23-38-15-12-29(31)35)22-33(30)40-32-11-4-25(21-34(32)41-37)13-18-46-28-8-6-27(7-9-28)42-16-19-45-20-17-42/h1-12,14-15,21-24,40H,13,16-20H2,(H,41,44).
What are the key properties of 3-[2-(4-morpholin-4-ylphenoxy)ethyl]-9-(1-pyridin-2-ylpyrrolo[2,3-c]pyridin-3-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
3-[2-(4-morpholin-4-ylphenoxy)ethyl]-9-(1-pyridin-2-ylpyrrolo[2,3-c]pyridin-3-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one has a molecular weight of 608.70 g/mol, XLogP of 6.85, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-morpholin-4-ylphenoxy)ethyl]-9-(1-pyridin-2-ylpyrrolo[2,3-c]pyridin-3-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 69219803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).