8-[5-[(3,5-dichlorophenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid

C24H26Cl2N4O5 — CID 90461152

IUPAC8-[5-[(3,5-dichlorophenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESO=C(O)C1CC2CCC(C1)N2C(=O)c1cc2n(n1)CCCN(C(=O)OCc1cc(Cl)cc(Cl)c1)C2
InChIInChI=1S/C24H26Cl2N4O5/c25-16-6-14(7-17(26)10-16)13-35-24(34)28-4-1-5-29-20(12-28)11-21(27-29)22(31)30-18-2-3-19(30)9-15(8-18)23(32)33/h6-7,10-11,15,18-19H,1-5,8-9,12-13H2,(H,32,33)
InChIKeyXPVLPPJLVKLOBG-UHFFFAOYSA-N
MW521.40 g/mol
LogP4.20
Rot. Bonds4

About 8-[5-[(3,5-dichlorophenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid

8-[5-[(3,5-dichlorophenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid (PubChem CID 90461152) has the molecular formula C24H26Cl2N4O5 and a molecular weight of 521.40 g/mol. Its IUPAC name is 8-[5-[(3,5-dichlorophenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid.

Molecular Properties

Compound Name8-[5-[(3,5-dichlorophenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
PubChem CID90461152
Molecular FormulaC24H26Cl2N4O5
Molecular Weight521.40 g/mol
Exact Mass520.13
IUPAC Name8-[5-[(3,5-dichlorophenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESO=C(O)C1CC2CCC(C1)N2C(=O)c1cc2n(n1)CCCN(C(=O)OCc1cc(Cl)cc(Cl)c1)C2
InChIInChI=1S/C24H26Cl2N4O5/c25-16-6-14(7-17(26)10-16)13-35-24(34)28-4-1-5-29-20(12-28)11-21(27-29)22(31)30-18-2-3-19(30)9-15(8-18)23(32)33/h6-7,10-11,15,18-19H,1-5,8-9,12-13H2,(H,32,33)
InChIKeyXPVLPPJLVKLOBG-UHFFFAOYSA-N
XLogP4.20
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.40
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-[5-[(3,5-dichlorophenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid with MolForge

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Related Compounds

1-[5-[(3-chloro-5-ethylphenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonyl]piperidine-3-carboxylic acid
CID 144720751
9-[5-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 90460059
(3,5-dichlorophenyl)methyl 2-(propan-2-ylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 86345838
(3,5-dimethylphenyl)methyl 2-carbonochloridoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 157140849
[3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(8-methyl-5,8-diazaspiro[3.5]nonane-5-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 140700508
1-[2-(9-azabicyclo[3.3.1]nonane-9-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-(3,5-dichlorophenyl)propan-1-one
CID 90460896
[3,5-bis(trifluoromethyl)phenyl]methyl 2-[(2R,6R)-2,6-dimethylpiperazine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 140700395
[3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(2-cyano-4-methylpiperazine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 140700418
[3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(3-cyanopiperazine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 140700421
[3,5-bis(trifluoromethyl)phenyl]methyl 2-(9-methyl-3,9-diazabicyclo[3.3.1]nonane-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 140700426
9-[5-[(3-chlorophenyl)methylcarbamoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidoyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 123360912
[3,5-bis(trifluoromethyl)phenyl]methyl 2-(N'-hydroxycarbamimidoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 137119340

Frequently Asked Questions

What is the IUPAC name of 8-[5-[(3,5-dichlorophenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The IUPAC name of 8-[5-[(3,5-dichlorophenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid (CID 90461152) is 8-[5-[(3,5-dichlorophenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid.
What is the SMILES notation for 8-[5-[(3,5-dichlorophenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The canonical SMILES for 8-[5-[(3,5-dichlorophenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid is O=C(O)C1CC2CCC(C1)N2C(=O)c1cc2n(n1)CCCN(C(=O)OCc1cc(Cl)cc(Cl)c1)C2.
What is the InChIKey of 8-[5-[(3,5-dichlorophenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The InChIKey is XPVLPPJLVKLOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N4O5/c25-16-6-14(7-17(26)10-16)13-35-24(34)28-4-1-5-29-20(12-28)11-21(27-29)22(31)30-18-2-3-19(30)9-15(8-18)23(32)33/h6-7,10-11,15,18-19H,1-5,8-9,12-13H2,(H,32,33).
What are the key properties of 8-[5-[(3,5-dichlorophenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
8-[5-[(3,5-dichlorophenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid has a molecular weight of 521.40 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-[(3,5-dichlorophenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid is sourced from PubChem (CID 90461152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).