3-tert-butyl-N-[[4-[7-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]-2,5-dihydropyrrol-3-yl]-9H-pyrimido[4,5-b]indol-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-5-carboxamide

C45H48N10O4 — CID 170007653

IUPAC3-tert-butyl-N-[[4-[7-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]-2,5-dihydropyrrol-3-yl]-9H-pyrimido[4,5-b]indol-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1cc(-c2ncnc3[nH]c4cc(C5=CCN(CC6CCN(c7ccc(N8CCC(=O)NC8=O)cc7)CC6)C5)ccc4c23)ccc1CNC(=O)c1nc(C(C)(C)C)no1
InChIInChI=1S/C45H48N10O4/c1-27-21-30(5-6-31(27)23-46-41(57)42-51-43(52-59-42)45(2,3)4)39-38-35-12-7-29(22-36(35)49-40(38)48-26-47-39)32-15-17-53(25-32)24-28-13-18-54(19-14-28)33-8-10-34(11-9-33)55-20-16-37(56)50-44(55)58/h5-12,15,21-22,26,28H,13-14,16-20,23-25H2,1-4H3,(H,46,57)(H,47,48,49)(H,50,56,58)
InChIKeyRTNRYNYCXDVODC-UHFFFAOYSA-N
MW792.94 g/mol
LogP6.76
Rot. Bonds9

About 3-tert-butyl-N-[[4-[7-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]-2,5-dihydropyrrol-3-yl]-9H-pyrimido[4,5-b]indol-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-5-carboxamide

3-tert-butyl-N-[[4-[7-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]-2,5-dihydropyrrol-3-yl]-9H-pyrimido[4,5-b]indol-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 170007653) has the molecular formula C45H48N10O4 and a molecular weight of 792.94 g/mol. Its IUPAC name is 3-tert-butyl-N-[[4-[7-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]-2,5-dihydropyrrol-3-yl]-9H-pyrimido[4,5-b]indol-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-[[4-[7-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]-2,5-dihydropyrrol-3-yl]-9H-pyrimido[4,5-b]indol-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID170007653
Molecular FormulaC45H48N10O4
Molecular Weight792.94 g/mol
Exact Mass792.39
IUPAC Name3-tert-butyl-N-[[4-[7-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]-2,5-dihydropyrrol-3-yl]-9H-pyrimido[4,5-b]indol-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1cc(-c2ncnc3[nH]c4cc(C5=CCN(CC6CCN(c7ccc(N8CCC(=O)NC8=O)cc7)CC6)C5)ccc4c23)ccc1CNC(=O)c1nc(C(C)(C)C)no1
InChIInChI=1S/C45H48N10O4/c1-27-21-30(5-6-31(27)23-46-41(57)42-51-43(52-59-42)45(2,3)4)39-38-35-12-7-29(22-36(35)49-40(38)48-26-47-39)32-15-17-53(25-32)24-28-13-18-54(19-14-28)33-8-10-34(11-9-33)55-20-16-37(56)50-44(55)58/h5-12,15,21-22,26,28H,13-14,16-20,23-25H2,1-4H3,(H,46,57)(H,47,48,49)(H,50,56,58)
InChIKeyRTNRYNYCXDVODC-UHFFFAOYSA-N
XLogP6.76
TPSA165.48 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.94
LogP ≤ 56.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 3-tert-butyl-N-[[4-[7-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]-2,5-dihydropyrrol-3-yl]-9H-pyrimido[4,5-b]indol-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[[4-[7-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]-2,5-dihydropyrrol-3-yl]-9H-pyrimido[4,5-b]indol-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-N-[[4-[7-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]-2,5-dihydropyrrol-3-yl]-9H-pyrimido[4,5-b]indol-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (CID 170007653) is 3-tert-butyl-N-[[4-[7-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]-2,5-dihydropyrrol-3-yl]-9H-pyrimido[4,5-b]indol-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-[[4-[7-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]-2,5-dihydropyrrol-3-yl]-9H-pyrimido[4,5-b]indol-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-N-[[4-[7-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]-2,5-dihydropyrrol-3-yl]-9H-pyrimido[4,5-b]indol-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is Cc1cc(-c2ncnc3[nH]c4cc(C5=CCN(CC6CCN(c7ccc(N8CCC(=O)NC8=O)cc7)CC6)C5)ccc4c23)ccc1CNC(=O)c1nc(C(C)(C)C)no1.
What is the InChIKey of 3-tert-butyl-N-[[4-[7-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]-2,5-dihydropyrrol-3-yl]-9H-pyrimido[4,5-b]indol-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is RTNRYNYCXDVODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48N10O4/c1-27-21-30(5-6-31(27)23-46-41(57)42-51-43(52-59-42)45(2,3)4)39-38-35-12-7-29(22-36(35)49-40(38)48-26-47-39)32-15-17-53(25-32)24-28-13-18-54(19-14-28)33-8-10-34(11-9-33)55-20-16-37(56)50-44(55)58/h5-12,15,21-22,26,28H,13-14,16-20,23-25H2,1-4H3,(H,46,57)(H,47,48,49)(H,50,56,58).
What are the key properties of 3-tert-butyl-N-[[4-[7-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]-2,5-dihydropyrrol-3-yl]-9H-pyrimido[4,5-b]indol-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?
3-tert-butyl-N-[[4-[7-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]-2,5-dihydropyrrol-3-yl]-9H-pyrimido[4,5-b]indol-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 792.94 g/mol, XLogP of 6.76, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[[4-[7-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]-2,5-dihydropyrrol-3-yl]-9H-pyrimido[4,5-b]indol-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 170007653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).