[(2S,3R)-3-[(1-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]-2-bicyclo[2.2.1]heptanyl] ethyl carbonate

C26H33N3O4 — CID 66647637

IUPAC[(2S,3R)-3-[(1-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]-2-bicyclo[2.2.1]heptanyl] ethyl carbonate
SMILESCCOC(=O)O[C@H]1C2CCC(C2)[C@H]1NC(=O)c1nn(Cc2ccccc2)c2c1CCCCC2
InChIInChI=1S/C26H33N3O4/c1-2-32-26(31)33-24-19-14-13-18(15-19)22(24)27-25(30)23-20-11-7-4-8-12-21(20)29(28-23)16-17-9-5-3-6-10-17/h3,5-6,9-10,18-19,22,24H,2,4,7-8,11-16H2,1H3,(H,27,30)/t18?,19?,22-,24+/m1/s1
InChIKeyBSPAAZDKOYYUTB-CZUXCOCKSA-N
MW451.57 g/mol
LogP4.27
Rot. Bonds6

About [(2S,3R)-3-[(1-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]-2-bicyclo[2.2.1]heptanyl] ethyl carbonate

[(2S,3R)-3-[(1-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]-2-bicyclo[2.2.1]heptanyl] ethyl carbonate (PubChem CID 66647637) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is [(2S,3R)-3-[(1-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]-2-bicyclo[2.2.1]heptanyl] ethyl carbonate.

Molecular Properties

Compound Name[(2S,3R)-3-[(1-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]-2-bicyclo[2.2.1]heptanyl] ethyl carbonate
PubChem CID66647637
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Name[(2S,3R)-3-[(1-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]-2-bicyclo[2.2.1]heptanyl] ethyl carbonate
SMILESCCOC(=O)O[C@H]1C2CCC(C2)[C@H]1NC(=O)c1nn(Cc2ccccc2)c2c1CCCCC2
InChIInChI=1S/C26H33N3O4/c1-2-32-26(31)33-24-19-14-13-18(15-19)22(24)27-25(30)23-20-11-7-4-8-12-21(20)29(28-23)16-17-9-5-3-6-10-17/h3,5-6,9-10,18-19,22,24H,2,4,7-8,11-16H2,1H3,(H,27,30)/t18?,19?,22-,24+/m1/s1
InChIKeyBSPAAZDKOYYUTB-CZUXCOCKSA-N
XLogP4.27
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S,3R)-3-[(1-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]-2-bicyclo[2.2.1]heptanyl] ethyl carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-[(1-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]-2-bicyclo[2.2.1]heptanyl] ethyl carbonate?
The IUPAC name of [(2S,3R)-3-[(1-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]-2-bicyclo[2.2.1]heptanyl] ethyl carbonate (CID 66647637) is [(2S,3R)-3-[(1-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]-2-bicyclo[2.2.1]heptanyl] ethyl carbonate.
What is the SMILES notation for [(2S,3R)-3-[(1-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]-2-bicyclo[2.2.1]heptanyl] ethyl carbonate?
The canonical SMILES for [(2S,3R)-3-[(1-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]-2-bicyclo[2.2.1]heptanyl] ethyl carbonate is CCOC(=O)O[C@H]1C2CCC(C2)[C@H]1NC(=O)c1nn(Cc2ccccc2)c2c1CCCCC2.
What is the InChIKey of [(2S,3R)-3-[(1-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]-2-bicyclo[2.2.1]heptanyl] ethyl carbonate?
The InChIKey is BSPAAZDKOYYUTB-CZUXCOCKSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-2-32-26(31)33-24-19-14-13-18(15-19)22(24)27-25(30)23-20-11-7-4-8-12-21(20)29(28-23)16-17-9-5-3-6-10-17/h3,5-6,9-10,18-19,22,24H,2,4,7-8,11-16H2,1H3,(H,27,30)/t18?,19?,22-,24+/m1/s1.
What are the key properties of [(2S,3R)-3-[(1-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]-2-bicyclo[2.2.1]heptanyl] ethyl carbonate?
[(2S,3R)-3-[(1-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]-2-bicyclo[2.2.1]heptanyl] ethyl carbonate has a molecular weight of 451.57 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-[(1-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]-2-bicyclo[2.2.1]heptanyl] ethyl carbonate is sourced from PubChem (CID 66647637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).