tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetic acid

C44H56N10O9 — CID 158819147

IUPACtert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetic acid
SMILESCC(C)(C)OC(=O)N1CC2CC1CN2.CC(C)(C)OC(=O)N1CC2CC1CN2C(=O)CNC(=O)c1cc(-c2ccccc2)n[nH]1.O=C(O)CNC(=O)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C22H27N5O4.C12H11N3O3.C10H18N2O2/c1-22(2,3)31-21(30)27-13-15-9-16(27)12-26(15)19(28)11-23-20(29)18-10-17(24-25-18)14-7-5-4-6-8-14;16-11(17)7-13-12(18)10-6-9(14-15-10)8-4-2-1-3-5-8;1-10(2,3)14-9(13)12-6-7-4-8(12)5-11-7/h4-8,10,15-16H,9,11-13H2,1-3H3,(H,23,29)(H,24,25);1-6H,7H2,(H,13,18)(H,14,15)(H,16,17);7-8,11H,4-6H2,1-3H3
InChIKeyIVQKGIGTYKIQFQ-UHFFFAOYSA-N
MW868.99 g/mol
LogP3.89
Rot. Bonds8

About tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetic acid

tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetic acid (PubChem CID 158819147) has the molecular formula C44H56N10O9 and a molecular weight of 868.99 g/mol. Its IUPAC name is tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetic acid.

Molecular Properties

Compound Nametert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetic acid
PubChem CID158819147
Molecular FormulaC44H56N10O9
Molecular Weight868.99 g/mol
Exact Mass868.42
IUPAC Nametert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetic acid
SMILESCC(C)(C)OC(=O)N1CC2CC1CN2.CC(C)(C)OC(=O)N1CC2CC1CN2C(=O)CNC(=O)c1cc(-c2ccccc2)n[nH]1.O=C(O)CNC(=O)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C22H27N5O4.C12H11N3O3.C10H18N2O2/c1-22(2,3)31-21(30)27-13-15-9-16(27)12-26(15)19(28)11-23-20(29)18-10-17(24-25-18)14-7-5-4-6-8-14;16-11(17)7-13-12(18)10-6-9(14-15-10)8-4-2-1-3-5-8;1-10(2,3)14-9(13)12-6-7-4-8(12)5-11-7/h4-8,10,15-16H,9,11-13H2,1-3H3,(H,23,29)(H,24,25);1-6H,7H2,(H,13,18)(H,14,15)(H,16,17);7-8,11H,4-6H2,1-3H3
InChIKeyIVQKGIGTYKIQFQ-UHFFFAOYSA-N
XLogP3.89
TPSA244.28 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500868.99
LogP ≤ 53.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetic acid with MolForge

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Related Compounds

tert-butyl 5-[2-[[3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-aza-2-azoniabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-1H-pyrazole-5-carbonyl]amino]acetyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 91391659
methyl 4-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-2-carboxylate;hydrochloride
CID 67547916
N-[(2-methylpropan-2-yl)oxy]-3-phenyl-1H-pyrazole-5-carboxamide
CID 82723163
N-[(2-methyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 91909626
N-(2-amino-2-ethylbutyl)-3-phenyl-1H-pyrazole-5-carboxamide;hydrochloride
CID 119643000
N-(2-hydroxyethyl)-3-phenyl-1H-pyrazole-5-carboxamide
CID 43392945
methyl 2-[1-[5-fluoro-2-(trifluoromethyl)benzoyl]-4-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazin-2-yl]acetate
CID 70875158
tert-butyl (1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 11435798
N-(2-methylpiperidin-4-yl)-3-phenyl-1H-pyrazole-5-carboxamide
CID 120599049
N-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 57383897
(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxylic acid
CID 95387046
3-phenyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-1H-pyrazole-5-carboxamide
CID 167898904

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetic acid?
The IUPAC name of tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetic acid (CID 158819147) is tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetic acid.
What is the SMILES notation for tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetic acid?
The canonical SMILES for tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetic acid is CC(C)(C)OC(=O)N1CC2CC1CN2.CC(C)(C)OC(=O)N1CC2CC1CN2C(=O)CNC(=O)c1cc(-c2ccccc2)n[nH]1.O=C(O)CNC(=O)c1cc(-c2ccccc2)n[nH]1.
What is the InChIKey of tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetic acid?
The InChIKey is IVQKGIGTYKIQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4.C12H11N3O3.C10H18N2O2/c1-22(2,3)31-21(30)27-13-15-9-16(27)12-26(15)19(28)11-23-20(29)18-10-17(24-25-18)14-7-5-4-6-8-14;16-11(17)7-13-12(18)10-6-9(14-15-10)8-4-2-1-3-5-8;1-10(2,3)14-9(13)12-6-7-4-8(12)5-11-7/h4-8,10,15-16H,9,11-13H2,1-3H3,(H,23,29)(H,24,25);1-6H,7H2,(H,13,18)(H,14,15)(H,16,17);7-8,11H,4-6H2,1-3H3.
What are the key properties of tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetic acid?
tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetic acid has a molecular weight of 868.99 g/mol, XLogP of 3.89, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetic acid is sourced from PubChem (CID 158819147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).