tert-butyl 2-[(2,4-dimethoxyphenyl)methyl-methylcarbamoyl]-3-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

C24H34N4O6 — CID 170622436

IUPACtert-butyl 2-[(2,4-dimethoxyphenyl)methyl-methylcarbamoyl]-3-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESCOc1ccc(CN(C)C(=O)c2nn3c(c2CO)CN(C(=O)OC(C)(C)C)CCC3)c(OC)c1
InChIInChI=1S/C24H34N4O6/c1-24(2,3)34-23(31)27-10-7-11-28-19(14-27)18(15-29)21(25-28)22(30)26(4)13-16-8-9-17(32-5)12-20(16)33-6/h8-9,12,29H,7,10-11,13-15H2,1-6H3
InChIKeyOFNHZLAYQOOMGT-UHFFFAOYSA-N
MW474.56 g/mol
LogP2.81
Rot. Bonds6

About tert-butyl 2-[(2,4-dimethoxyphenyl)methyl-methylcarbamoyl]-3-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

tert-butyl 2-[(2,4-dimethoxyphenyl)methyl-methylcarbamoyl]-3-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 170622436) has the molecular formula C24H34N4O6 and a molecular weight of 474.56 g/mol. Its IUPAC name is tert-butyl 2-[(2,4-dimethoxyphenyl)methyl-methylcarbamoyl]-3-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(2,4-dimethoxyphenyl)methyl-methylcarbamoyl]-3-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
PubChem CID170622436
Molecular FormulaC24H34N4O6
Molecular Weight474.56 g/mol
Exact Mass474.25
IUPAC Nametert-butyl 2-[(2,4-dimethoxyphenyl)methyl-methylcarbamoyl]-3-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESCOc1ccc(CN(C)C(=O)c2nn3c(c2CO)CN(C(=O)OC(C)(C)C)CCC3)c(OC)c1
InChIInChI=1S/C24H34N4O6/c1-24(2,3)34-23(31)27-10-7-11-28-19(14-27)18(15-29)21(25-28)22(30)26(4)13-16-8-9-17(32-5)12-20(16)33-6/h8-9,12,29H,7,10-11,13-15H2,1-6H3
InChIKeyOFNHZLAYQOOMGT-UHFFFAOYSA-N
XLogP2.81
TPSA106.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-O-tert-butyl 2-O-methyl 3-ethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
CID 170622132
tert-butyl (3S)-3-[(2,4-dimethoxyphenyl)methyl-hydroxyamino]pyrrolidine-1-carboxylate
CID 146278733
tert-butyl 3-chloro-2-[methoxy(methyl)carbamoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 170352612
tert-butyl 3-chloro-2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 170523934
N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxy-N-methylbenzamide
CID 18111734
5-O-tert-butyl 2-O-methyl 3-iodo-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
CID 169126195
tert-butyl 2-[bis(trideuteriomethyl)carbamoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 176852994
N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 51143628
N-[(2,4-dimethoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 94687468
(2,4-dimethoxyphenyl)methyl-methylcarbamic acid
CID 115170960
N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 42990126
tert-butyl 4-[[[2-[2-tert-butylsulfanyl-N-[(2,4-dimethoxyphenyl)methyl]anilino]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]methyl]piperidine-1-carboxylate
CID 22135104

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2,4-dimethoxyphenyl)methyl-methylcarbamoyl]-3-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The IUPAC name of tert-butyl 2-[(2,4-dimethoxyphenyl)methyl-methylcarbamoyl]-3-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 170622436) is tert-butyl 2-[(2,4-dimethoxyphenyl)methyl-methylcarbamoyl]-3-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[(2,4-dimethoxyphenyl)methyl-methylcarbamoyl]-3-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The canonical SMILES for tert-butyl 2-[(2,4-dimethoxyphenyl)methyl-methylcarbamoyl]-3-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is COc1ccc(CN(C)C(=O)c2nn3c(c2CO)CN(C(=O)OC(C)(C)C)CCC3)c(OC)c1.
What is the InChIKey of tert-butyl 2-[(2,4-dimethoxyphenyl)methyl-methylcarbamoyl]-3-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The InChIKey is OFNHZLAYQOOMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O6/c1-24(2,3)34-23(31)27-10-7-11-28-19(14-27)18(15-29)21(25-28)22(30)26(4)13-16-8-9-17(32-5)12-20(16)33-6/h8-9,12,29H,7,10-11,13-15H2,1-6H3.
What are the key properties of tert-butyl 2-[(2,4-dimethoxyphenyl)methyl-methylcarbamoyl]-3-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
tert-butyl 2-[(2,4-dimethoxyphenyl)methyl-methylcarbamoyl]-3-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 474.56 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2,4-dimethoxyphenyl)methyl-methylcarbamoyl]-3-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 170622436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).