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

C35H35N5O5S — CID 69216581

IUPAC9-[1-(2-methylsulfonylethyl)pyrrolo[2,3-c]pyridin-3-yl]-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
SMILESCS(=O)(=O)CCn1cc(-c2ccc3c(c2)Nc2ccc(CCOc4ccc(N5CCOCC5)cc4)cc2NC3=O)c2ccncc21
InChIInChI=1S/C35H35N5O5S/c1-46(42,43)19-15-40-23-30(28-10-12-36-22-34(28)40)25-3-8-29-32(21-25)37-31-9-2-24(20-33(31)38-35(29)41)11-16-45-27-6-4-26(5-7-27)39-13-17-44-18-14-39/h2-10,12,20-23,37H,11,13-19H2,1H3,(H,38,41)
InChIKeyAIOJSUHNMYINEI-UHFFFAOYSA-N
MW637.76 g/mol
LogP5.52
Rot. Bonds9

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

9-[1-(2-methylsulfonylethyl)pyrrolo[2,3-c]pyridin-3-yl]-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one (PubChem CID 69216581) has the molecular formula C35H35N5O5S and a molecular weight of 637.76 g/mol. Its IUPAC name is 9-[1-(2-methylsulfonylethyl)pyrrolo[2,3-c]pyridin-3-yl]-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name9-[1-(2-methylsulfonylethyl)pyrrolo[2,3-c]pyridin-3-yl]-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
PubChem CID69216581
Molecular FormulaC35H35N5O5S
Molecular Weight637.76 g/mol
Exact Mass637.24
IUPAC Name9-[1-(2-methylsulfonylethyl)pyrrolo[2,3-c]pyridin-3-yl]-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
SMILESCS(=O)(=O)CCn1cc(-c2ccc3c(c2)Nc2ccc(CCOc4ccc(N5CCOCC5)cc4)cc2NC3=O)c2ccncc21
InChIInChI=1S/C35H35N5O5S/c1-46(42,43)19-15-40-23-30(28-10-12-36-22-34(28)40)25-3-8-29-32(21-25)37-31-9-2-24(20-33(31)38-35(29)41)11-16-45-27-6-4-26(5-7-27)39-13-17-44-18-14-39/h2-10,12,20-23,37H,11,13-19H2,1H3,(H,38,41)
InChIKeyAIOJSUHNMYINEI-UHFFFAOYSA-N
XLogP5.52
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.76
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 9-[1-(2-methylsulfonylethyl)pyrrolo[2,3-c]pyridin-3-yl]-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 9-[1-(2-methylsulfonylethyl)pyrrolo[2,3-c]pyridin-3-yl]-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one (CID 69216581) is 9-[1-(2-methylsulfonylethyl)pyrrolo[2,3-c]pyridin-3-yl]-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 9-[1-(2-methylsulfonylethyl)pyrrolo[2,3-c]pyridin-3-yl]-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 9-[1-(2-methylsulfonylethyl)pyrrolo[2,3-c]pyridin-3-yl]-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one is CS(=O)(=O)CCn1cc(-c2ccc3c(c2)Nc2ccc(CCOc4ccc(N5CCOCC5)cc4)cc2NC3=O)c2ccncc21.
What is the InChIKey of 9-[1-(2-methylsulfonylethyl)pyrrolo[2,3-c]pyridin-3-yl]-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The InChIKey is AIOJSUHNMYINEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N5O5S/c1-46(42,43)19-15-40-23-30(28-10-12-36-22-34(28)40)25-3-8-29-32(21-25)37-31-9-2-24(20-33(31)38-35(29)41)11-16-45-27-6-4-26(5-7-27)39-13-17-44-18-14-39/h2-10,12,20-23,37H,11,13-19H2,1H3,(H,38,41).
What are the key properties of 9-[1-(2-methylsulfonylethyl)pyrrolo[2,3-c]pyridin-3-yl]-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
9-[1-(2-methylsulfonylethyl)pyrrolo[2,3-c]pyridin-3-yl]-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one has a molecular weight of 637.76 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-(2-methylsulfonylethyl)pyrrolo[2,3-c]pyridin-3-yl]-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 69216581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).