propan-2-yl 12-(4-benzyl-1,4-diazepane-1-carbonyl)-15-methyl-8,12-diazatetracyclo[7.6.0.02,7.013,15]pentadeca-1(9),2,4,6,10-pentaene-10-carboxylate

C31H36N4O3 — CID 71188685

IUPACpropan-2-yl 12-(4-benzyl-1,4-diazepane-1-carbonyl)-15-methyl-8,12-diazatetracyclo[7.6.0.02,7.013,15]pentadeca-1(9),2,4,6,10-pentaene-10-carboxylate
SMILESCC(C)OC(=O)C1=CN(C(=O)N2CCCN(Cc3ccccc3)CC2)C2CC2(C)c2c1[nH]c1ccccc21
InChIInChI=1S/C31H36N4O3/c1-21(2)38-29(36)24-20-35(26-18-31(26,3)27-23-12-7-8-13-25(23)32-28(24)27)30(37)34-15-9-14-33(16-17-34)19-22-10-5-4-6-11-22/h4-8,10-13,20-21,26,32H,9,14-19H2,1-3H3
InChIKeyUXEBGAAUCCYXKB-UHFFFAOYSA-N
MW512.65 g/mol
LogP5.13
Rot. Bonds4

About propan-2-yl 12-(4-benzyl-1,4-diazepane-1-carbonyl)-15-methyl-8,12-diazatetracyclo[7.6.0.02,7.013,15]pentadeca-1(9),2,4,6,10-pentaene-10-carboxylate

propan-2-yl 12-(4-benzyl-1,4-diazepane-1-carbonyl)-15-methyl-8,12-diazatetracyclo[7.6.0.02,7.013,15]pentadeca-1(9),2,4,6,10-pentaene-10-carboxylate (PubChem CID 71188685) has the molecular formula C31H36N4O3 and a molecular weight of 512.65 g/mol. Its IUPAC name is propan-2-yl 12-(4-benzyl-1,4-diazepane-1-carbonyl)-15-methyl-8,12-diazatetracyclo[7.6.0.02,7.013,15]pentadeca-1(9),2,4,6,10-pentaene-10-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 12-(4-benzyl-1,4-diazepane-1-carbonyl)-15-methyl-8,12-diazatetracyclo[7.6.0.02,7.013,15]pentadeca-1(9),2,4,6,10-pentaene-10-carboxylate
PubChem CID71188685
Molecular FormulaC31H36N4O3
Molecular Weight512.65 g/mol
Exact Mass512.28
IUPAC Namepropan-2-yl 12-(4-benzyl-1,4-diazepane-1-carbonyl)-15-methyl-8,12-diazatetracyclo[7.6.0.02,7.013,15]pentadeca-1(9),2,4,6,10-pentaene-10-carboxylate
SMILESCC(C)OC(=O)C1=CN(C(=O)N2CCCN(Cc3ccccc3)CC2)C2CC2(C)c2c1[nH]c1ccccc21
InChIInChI=1S/C31H36N4O3/c1-21(2)38-29(36)24-20-35(26-18-31(26,3)27-23-12-7-8-13-25(23)32-28(24)27)30(37)34-15-9-14-33(16-17-34)19-22-10-5-4-6-11-22/h4-8,10-13,20-21,26,32H,9,14-19H2,1-3H3
InChIKeyUXEBGAAUCCYXKB-UHFFFAOYSA-N
XLogP5.13
TPSA68.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.65
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze propan-2-yl 12-(4-benzyl-1,4-diazepane-1-carbonyl)-15-methyl-8,12-diazatetracyclo[7.6.0.02,7.013,15]pentadeca-1(9),2,4,6,10-pentaene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 12-(4-benzyl-1,4-diazepane-1-carbonyl)-15-methyl-8,12-diazatetracyclo[7.6.0.02,7.013,15]pentadeca-1(9),2,4,6,10-pentaene-10-carboxylate?
The IUPAC name of propan-2-yl 12-(4-benzyl-1,4-diazepane-1-carbonyl)-15-methyl-8,12-diazatetracyclo[7.6.0.02,7.013,15]pentadeca-1(9),2,4,6,10-pentaene-10-carboxylate (CID 71188685) is propan-2-yl 12-(4-benzyl-1,4-diazepane-1-carbonyl)-15-methyl-8,12-diazatetracyclo[7.6.0.02,7.013,15]pentadeca-1(9),2,4,6,10-pentaene-10-carboxylate.
What is the SMILES notation for propan-2-yl 12-(4-benzyl-1,4-diazepane-1-carbonyl)-15-methyl-8,12-diazatetracyclo[7.6.0.02,7.013,15]pentadeca-1(9),2,4,6,10-pentaene-10-carboxylate?
The canonical SMILES for propan-2-yl 12-(4-benzyl-1,4-diazepane-1-carbonyl)-15-methyl-8,12-diazatetracyclo[7.6.0.02,7.013,15]pentadeca-1(9),2,4,6,10-pentaene-10-carboxylate is CC(C)OC(=O)C1=CN(C(=O)N2CCCN(Cc3ccccc3)CC2)C2CC2(C)c2c1[nH]c1ccccc21.
What is the InChIKey of propan-2-yl 12-(4-benzyl-1,4-diazepane-1-carbonyl)-15-methyl-8,12-diazatetracyclo[7.6.0.02,7.013,15]pentadeca-1(9),2,4,6,10-pentaene-10-carboxylate?
The InChIKey is UXEBGAAUCCYXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O3/c1-21(2)38-29(36)24-20-35(26-18-31(26,3)27-23-12-7-8-13-25(23)32-28(24)27)30(37)34-15-9-14-33(16-17-34)19-22-10-5-4-6-11-22/h4-8,10-13,20-21,26,32H,9,14-19H2,1-3H3.
What are the key properties of propan-2-yl 12-(4-benzyl-1,4-diazepane-1-carbonyl)-15-methyl-8,12-diazatetracyclo[7.6.0.02,7.013,15]pentadeca-1(9),2,4,6,10-pentaene-10-carboxylate?
propan-2-yl 12-(4-benzyl-1,4-diazepane-1-carbonyl)-15-methyl-8,12-diazatetracyclo[7.6.0.02,7.013,15]pentadeca-1(9),2,4,6,10-pentaene-10-carboxylate has a molecular weight of 512.65 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 12-(4-benzyl-1,4-diazepane-1-carbonyl)-15-methyl-8,12-diazatetracyclo[7.6.0.02,7.013,15]pentadeca-1(9),2,4,6,10-pentaene-10-carboxylate is sourced from PubChem (CID 71188685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).