ditert-butyl 7-benzamido-2-[(2-methylpropan-2-yl)oxy]-4-oxopyrimido[4,5-b]indole-1,9-dicarboxylate

C31H36N4O7 — CID 143724233

IUPACditert-butyl 7-benzamido-2-[(2-methylpropan-2-yl)oxy]-4-oxopyrimido[4,5-b]indole-1,9-dicarboxylate
SMILESCC(C)(C)OC(=O)n1c(OC(C)(C)C)nc(=O)c2c3ccc(NC(=O)c4ccccc4)cc3n(C(=O)OC(C)(C)C)c21
InChIInChI=1S/C31H36N4O7/c1-29(2,3)40-26-33-24(37)22-20-16-15-19(32-23(36)18-13-11-10-12-14-18)17-21(20)34(27(38)41-30(4,5)6)25(22)35(26)28(39)42-31(7,8)9/h10-17H,1-9H3,(H,32,36)
InChIKeyQBYOPZHNUYVPTC-UHFFFAOYSA-N
MW576.65 g/mol
LogP6.35
Rot. Bonds3

About ditert-butyl 7-benzamido-2-[(2-methylpropan-2-yl)oxy]-4-oxopyrimido[4,5-b]indole-1,9-dicarboxylate

ditert-butyl 7-benzamido-2-[(2-methylpropan-2-yl)oxy]-4-oxopyrimido[4,5-b]indole-1,9-dicarboxylate (PubChem CID 143724233) has the molecular formula C31H36N4O7 and a molecular weight of 576.65 g/mol. Its IUPAC name is ditert-butyl 7-benzamido-2-[(2-methylpropan-2-yl)oxy]-4-oxopyrimido[4,5-b]indole-1,9-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 7-benzamido-2-[(2-methylpropan-2-yl)oxy]-4-oxopyrimido[4,5-b]indole-1,9-dicarboxylate
PubChem CID143724233
Molecular FormulaC31H36N4O7
Molecular Weight576.65 g/mol
Exact Mass576.26
IUPAC Nameditert-butyl 7-benzamido-2-[(2-methylpropan-2-yl)oxy]-4-oxopyrimido[4,5-b]indole-1,9-dicarboxylate
SMILESCC(C)(C)OC(=O)n1c(OC(C)(C)C)nc(=O)c2c3ccc(NC(=O)c4ccccc4)cc3n(C(=O)OC(C)(C)C)c21
InChIInChI=1S/C31H36N4O7/c1-29(2,3)40-26-33-24(37)22-20-16-15-19(32-23(36)18-13-11-10-12-14-18)17-21(20)34(27(38)41-30(4,5)6)25(22)35(26)28(39)42-31(7,8)9/h10-17H,1-9H3,(H,32,36)
InChIKeyQBYOPZHNUYVPTC-UHFFFAOYSA-N
XLogP6.35
TPSA130.75 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.65
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 7-benzamido-2-[(2-methylpropan-2-yl)oxy]-4-oxopyrimido[4,5-b]indole-1,9-dicarboxylate?
The IUPAC name of ditert-butyl 7-benzamido-2-[(2-methylpropan-2-yl)oxy]-4-oxopyrimido[4,5-b]indole-1,9-dicarboxylate (CID 143724233) is ditert-butyl 7-benzamido-2-[(2-methylpropan-2-yl)oxy]-4-oxopyrimido[4,5-b]indole-1,9-dicarboxylate.
What is the SMILES notation for ditert-butyl 7-benzamido-2-[(2-methylpropan-2-yl)oxy]-4-oxopyrimido[4,5-b]indole-1,9-dicarboxylate?
The canonical SMILES for ditert-butyl 7-benzamido-2-[(2-methylpropan-2-yl)oxy]-4-oxopyrimido[4,5-b]indole-1,9-dicarboxylate is CC(C)(C)OC(=O)n1c(OC(C)(C)C)nc(=O)c2c3ccc(NC(=O)c4ccccc4)cc3n(C(=O)OC(C)(C)C)c21.
What is the InChIKey of ditert-butyl 7-benzamido-2-[(2-methylpropan-2-yl)oxy]-4-oxopyrimido[4,5-b]indole-1,9-dicarboxylate?
The InChIKey is QBYOPZHNUYVPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O7/c1-29(2,3)40-26-33-24(37)22-20-16-15-19(32-23(36)18-13-11-10-12-14-18)17-21(20)34(27(38)41-30(4,5)6)25(22)35(26)28(39)42-31(7,8)9/h10-17H,1-9H3,(H,32,36).
What are the key properties of ditert-butyl 7-benzamido-2-[(2-methylpropan-2-yl)oxy]-4-oxopyrimido[4,5-b]indole-1,9-dicarboxylate?
ditert-butyl 7-benzamido-2-[(2-methylpropan-2-yl)oxy]-4-oxopyrimido[4,5-b]indole-1,9-dicarboxylate has a molecular weight of 576.65 g/mol, XLogP of 6.35, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 7-benzamido-2-[(2-methylpropan-2-yl)oxy]-4-oxopyrimido[4,5-b]indole-1,9-dicarboxylate is sourced from PubChem (CID 143724233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).