2-[[1-carbamoyl-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-9-yl]oxy]acetic acid

C26H22N4O5 — CID 135971404

IUPAC2-[[1-carbamoyl-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-9-yl]oxy]acetic acid
SMILESNC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1Nc1cc(OCC(=O)O)ccc1CC2
InChIInChI=1S/C26H22N4O5/c27-25(33)23-24(17-7-9-19(10-8-17)35-18-4-2-1-3-5-18)29-30-13-12-16-6-11-20(34-15-22(31)32)14-21(16)28-26(23)30/h1-11,14,28H,12-13,15H2,(H2,27,33)(H,31,32)
InChIKeyAUZLQRYCSUILSO-UHFFFAOYSA-N
MW470.49 g/mol
LogP4.20
Rot. Bonds7

About 2-[[1-carbamoyl-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-9-yl]oxy]acetic acid

2-[[1-carbamoyl-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-9-yl]oxy]acetic acid (PubChem CID 135971404) has the molecular formula C26H22N4O5 and a molecular weight of 470.49 g/mol. Its IUPAC name is 2-[[1-carbamoyl-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-9-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[1-carbamoyl-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-9-yl]oxy]acetic acid
PubChem CID135971404
Molecular FormulaC26H22N4O5
Molecular Weight470.49 g/mol
Exact Mass470.16
IUPAC Name2-[[1-carbamoyl-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-9-yl]oxy]acetic acid
SMILESNC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1Nc1cc(OCC(=O)O)ccc1CC2
InChIInChI=1S/C26H22N4O5/c27-25(33)23-24(17-7-9-19(10-8-17)35-18-4-2-1-3-5-18)29-30-13-12-16-6-11-20(34-15-22(31)32)14-21(16)28-26(23)30/h1-11,14,28H,12-13,15H2,(H2,27,33)(H,31,32)
InChIKeyAUZLQRYCSUILSO-UHFFFAOYSA-N
XLogP4.20
TPSA128.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(2-Methoxyethoxy)phenyl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136928128
8-[2-(dimethylamino)ethoxy]-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 135891431
9-(2-aminoethoxy)-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 135971391
9-[3-(dimethylamino)propoxy]-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 135971394
9-(2-morpholin-4-ylethoxy)-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 135971407
9-[2-(4-methylpiperazin-1-yl)ethoxy]-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 135971410
8-(2-aminoethoxy)-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 135971411
8-[3-(dimethylamino)propoxy]-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 135971412
8-(2-hydroxyethoxy)-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 135971414
8-(2-morpholin-4-ylethoxy)-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 135971419
8-[2-(dimethylamino)ethoxy]-2-(4-hydroxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 135971421
2-(4-anilinophenyl)-8-[2-(dimethylamino)ethoxy]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 135971423

Frequently Asked Questions

What is the IUPAC name of 2-[[1-carbamoyl-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-9-yl]oxy]acetic acid?
The IUPAC name of 2-[[1-carbamoyl-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-9-yl]oxy]acetic acid (CID 135971404) is 2-[[1-carbamoyl-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-9-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[1-carbamoyl-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-9-yl]oxy]acetic acid?
The canonical SMILES for 2-[[1-carbamoyl-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-9-yl]oxy]acetic acid is NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1Nc1cc(OCC(=O)O)ccc1CC2.
What is the InChIKey of 2-[[1-carbamoyl-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-9-yl]oxy]acetic acid?
The InChIKey is AUZLQRYCSUILSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O5/c27-25(33)23-24(17-7-9-19(10-8-17)35-18-4-2-1-3-5-18)29-30-13-12-16-6-11-20(34-15-22(31)32)14-21(16)28-26(23)30/h1-11,14,28H,12-13,15H2,(H2,27,33)(H,31,32).
What are the key properties of 2-[[1-carbamoyl-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-9-yl]oxy]acetic acid?
2-[[1-carbamoyl-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-9-yl]oxy]acetic acid has a molecular weight of 470.49 g/mol, XLogP of 4.20, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-carbamoyl-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-9-yl]oxy]acetic acid is sourced from PubChem (CID 135971404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).