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

C28H29N5O3 — CID 135891431

IUPAC8-[2-(dimethylamino)ethoxy]-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
SMILESCN(C)CCOc1ccc2c(c1)CCn1nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c1N2
InChIInChI=1S/C28H29N5O3/c1-32(2)16-17-35-23-12-13-24-20(18-23)14-15-33-28(30-24)25(27(29)34)26(31-33)19-8-10-22(11-9-19)36-21-6-4-3-5-7-21/h3-13,18,30H,14-17H2,1-2H3,(H2,29,34)
InChIKeySYWUIAOLWMUYTP-UHFFFAOYSA-N
MW483.57 g/mol
LogP4.68
Rot. Bonds8

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

8-[2-(dimethylamino)ethoxy]-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (PubChem CID 135891431) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is 8-[2-(dimethylamino)ethoxy]-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide.

Molecular Properties

Compound Name8-[2-(dimethylamino)ethoxy]-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
PubChem CID135891431
Molecular FormulaC28H29N5O3
Molecular Weight483.57 g/mol
Exact Mass483.23
IUPAC Name8-[2-(dimethylamino)ethoxy]-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
SMILESCN(C)CCOc1ccc2c(c1)CCn1nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c1N2
InChIInChI=1S/C28H29N5O3/c1-32(2)16-17-35-23-12-13-24-20(18-23)14-15-33-28(30-24)25(27(29)34)26(31-33)19-8-10-22(11-9-19)36-21-6-4-3-5-7-21/h3-13,18,30H,14-17H2,1-2H3,(H2,29,34)
InChIKeySYWUIAOLWMUYTP-UHFFFAOYSA-N
XLogP4.68
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-Methoxyphenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136391507
2-[4-(2-Methoxyethoxy)phenyl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136928128
2-[4-(Cyclopropylmethoxy)phenyl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983732
2-(4-Cyclopentyloxyphenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983746
2-(4-Phenoxyphenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983748
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

Frequently Asked Questions

What is the IUPAC name of 8-[2-(dimethylamino)ethoxy]-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The IUPAC name of 8-[2-(dimethylamino)ethoxy]-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (CID 135891431) is 8-[2-(dimethylamino)ethoxy]-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide.
What is the SMILES notation for 8-[2-(dimethylamino)ethoxy]-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The canonical SMILES for 8-[2-(dimethylamino)ethoxy]-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is CN(C)CCOc1ccc2c(c1)CCn1nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c1N2.
What is the InChIKey of 8-[2-(dimethylamino)ethoxy]-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The InChIKey is SYWUIAOLWMUYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3/c1-32(2)16-17-35-23-12-13-24-20(18-23)14-15-33-28(30-24)25(27(29)34)26(31-33)19-8-10-22(11-9-19)36-21-6-4-3-5-7-21/h3-13,18,30H,14-17H2,1-2H3,(H2,29,34).
What are the key properties of 8-[2-(dimethylamino)ethoxy]-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
8-[2-(dimethylamino)ethoxy]-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide has a molecular weight of 483.57 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(dimethylamino)ethoxy]-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is sourced from PubChem (CID 135891431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).