2-(4-anilinophenyl)-8-[2-(dimethylamino)ethoxy]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide

C28H30N6O2 — CID 135971423

IUPAC2-(4-anilinophenyl)-8-[2-(dimethylamino)ethoxy]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
SMILESCN(C)CCOc1ccc2c(c1)CCn1nc(-c3ccc(Nc4ccccc4)cc3)c(C(N)=O)c1N2
InChIInChI=1S/C28H30N6O2/c1-33(2)16-17-36-23-12-13-24-20(18-23)14-15-34-28(31-24)25(27(29)35)26(32-34)19-8-10-22(11-9-19)30-21-6-4-3-5-7-21/h3-13,18,30-31H,14-17H2,1-2H3,(H2,29,35)
InChIKeyHJOPCSCHXHRCGN-UHFFFAOYSA-N
MW482.59 g/mol
LogP4.63
Rot. Bonds8

About 2-(4-anilinophenyl)-8-[2-(dimethylamino)ethoxy]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide

2-(4-anilinophenyl)-8-[2-(dimethylamino)ethoxy]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (PubChem CID 135971423) has the molecular formula C28H30N6O2 and a molecular weight of 482.59 g/mol. Its IUPAC name is 2-(4-anilinophenyl)-8-[2-(dimethylamino)ethoxy]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide.

Molecular Properties

Compound Name2-(4-anilinophenyl)-8-[2-(dimethylamino)ethoxy]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
PubChem CID135971423
Molecular FormulaC28H30N6O2
Molecular Weight482.59 g/mol
Exact Mass482.24
IUPAC Name2-(4-anilinophenyl)-8-[2-(dimethylamino)ethoxy]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
SMILESCN(C)CCOc1ccc2c(c1)CCn1nc(-c3ccc(Nc4ccccc4)cc3)c(C(N)=O)c1N2
InChIInChI=1S/C28H30N6O2/c1-33(2)16-17-36-23-12-13-24-20(18-23)14-15-34-28(31-24)25(27(29)35)26(32-34)19-8-10-22(11-9-19)30-21-6-4-3-5-7-21/h3-13,18,30-31H,14-17H2,1-2H3,(H2,29,35)
InChIKeyHJOPCSCHXHRCGN-UHFFFAOYSA-N
XLogP4.63
TPSA97.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

8-[2-(dimethylamino)ethoxy]-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 135891431
2-[4-[(2,6-dichlorophenyl)carbamoylamino]phenyl]-8-[2-(dimethylamino)ethoxy]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 135971387
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
2-[[1-carbamoyl-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-9-yl]oxy]acetic acid
CID 135971404
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

Frequently Asked Questions

What is the IUPAC name of 2-(4-anilinophenyl)-8-[2-(dimethylamino)ethoxy]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The IUPAC name of 2-(4-anilinophenyl)-8-[2-(dimethylamino)ethoxy]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (CID 135971423) is 2-(4-anilinophenyl)-8-[2-(dimethylamino)ethoxy]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide.
What is the SMILES notation for 2-(4-anilinophenyl)-8-[2-(dimethylamino)ethoxy]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The canonical SMILES for 2-(4-anilinophenyl)-8-[2-(dimethylamino)ethoxy]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is CN(C)CCOc1ccc2c(c1)CCn1nc(-c3ccc(Nc4ccccc4)cc3)c(C(N)=O)c1N2.
What is the InChIKey of 2-(4-anilinophenyl)-8-[2-(dimethylamino)ethoxy]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The InChIKey is HJOPCSCHXHRCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O2/c1-33(2)16-17-36-23-12-13-24-20(18-23)14-15-34-28(31-24)25(27(29)35)26(32-34)19-8-10-22(11-9-19)30-21-6-4-3-5-7-21/h3-13,18,30-31H,14-17H2,1-2H3,(H2,29,35).
What are the key properties of 2-(4-anilinophenyl)-8-[2-(dimethylamino)ethoxy]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
2-(4-anilinophenyl)-8-[2-(dimethylamino)ethoxy]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide has a molecular weight of 482.59 g/mol, XLogP of 4.63, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-anilinophenyl)-8-[2-(dimethylamino)ethoxy]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is sourced from PubChem (CID 135971423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).