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

C33H31N5O3 — CID 45270364

IUPAC9-(1-methylpyrrolo[2,3-c]pyridin-3-yl)-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
SMILESCn1cc(-c2ccc3c(c2)Nc2ccc(CCOc4ccc(N5CCOCC5)cc4)cc2NC3=O)c2ccncc21
InChIInChI=1S/C33H31N5O3/c1-37-21-28(26-10-12-34-20-32(26)37)23-3-8-27-30(19-23)35-29-9-2-22(18-31(29)36-33(27)39)11-15-41-25-6-4-24(5-7-25)38-13-16-40-17-14-38/h2-10,12,18-21,35H,11,13-17H2,1H3,(H,36,39)
InChIKeyXOGDMPWCKAPBRB-UHFFFAOYSA-N
MW545.64 g/mol
LogP6.01
Rot. Bonds6

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

9-(1-methylpyrrolo[2,3-c]pyridin-3-yl)-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one (PubChem CID 45270364) has the molecular formula C33H31N5O3 and a molecular weight of 545.64 g/mol. Its IUPAC name is 9-(1-methylpyrrolo[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-methylpyrrolo[2,3-c]pyridin-3-yl)-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
PubChem CID45270364
Molecular FormulaC33H31N5O3
Molecular Weight545.64 g/mol
Exact Mass545.24
IUPAC Name9-(1-methylpyrrolo[2,3-c]pyridin-3-yl)-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
SMILESCn1cc(-c2ccc3c(c2)Nc2ccc(CCOc4ccc(N5CCOCC5)cc4)cc2NC3=O)c2ccncc21
InChIInChI=1S/C33H31N5O3/c1-37-21-28(26-10-12-34-20-32(26)37)23-3-8-27-30(19-23)35-29-9-2-22(18-31(29)36-33(27)39)11-15-41-25-6-4-24(5-7-25)38-13-16-40-17-14-38/h2-10,12,18-21,35H,11,13-17H2,1H3,(H,36,39)
InChIKeyXOGDMPWCKAPBRB-UHFFFAOYSA-N
XLogP6.01
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.64
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-methylpyrrolo[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-methylpyrrolo[2,3-c]pyridin-3-yl)-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one (CID 45270364) is 9-(1-methylpyrrolo[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-methylpyrrolo[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-methylpyrrolo[2,3-c]pyridin-3-yl)-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one is Cn1cc(-c2ccc3c(c2)Nc2ccc(CCOc4ccc(N5CCOCC5)cc4)cc2NC3=O)c2ccncc21.
What is the InChIKey of 9-(1-methylpyrrolo[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 XOGDMPWCKAPBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N5O3/c1-37-21-28(26-10-12-34-20-32(26)37)23-3-8-27-30(19-23)35-29-9-2-22(18-31(29)36-33(27)39)11-15-41-25-6-4-24(5-7-25)38-13-16-40-17-14-38/h2-10,12,18-21,35H,11,13-17H2,1H3,(H,36,39).
What are the key properties of 9-(1-methylpyrrolo[2,3-c]pyridin-3-yl)-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
9-(1-methylpyrrolo[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 545.64 g/mol, XLogP of 6.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1-methylpyrrolo[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 45270364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).