tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]-6-oxo-2H-purin-1-yl]methyl]indole-1-carboxylate

C31H39ClN6O5 — CID 167130898

About tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]-6-oxo-2H-purin-1-yl]methyl]indole-1-carboxylate

tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]-6-oxo-2H-purin-1-yl]methyl]indole-1-carboxylate (PubChem CID 167130898) has the molecular formula C31H39ClN6O5 and a molecular weight of 611.14 g/mol. Its IUPAC name is tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]-6-oxo-2H-purin-1-yl]methyl]indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]-6-oxo-2H-purin-1-yl]methyl]indole-1-carboxylate
• PubChem CID: 167130898
• Molecular Formula: C31H39ClN6O5
• Molecular Weight: 611.14 g/mol
• Exact Mass: 610.27
• IUPAC Name: tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]-6-oxo-2H-purin-1-yl]methyl]indole-1-carboxylate
• SMILES: CN1CN(Cc2cc3c(Cl)cccc3n2C(=O)OC(C)(C)C)C(=O)c2c1nc(C1=CCCN(C(=O)OC(C)(C)C)C1)n2C
• InChI: InChI=1S/C31H39ClN6O5/c1-30(2,3)42-28(40)36-14-10-11-19(16-36)25-33-26-24(35(25)8)27(39)37(18-34(26)7)17-20-15-21-22(32)12-9-13-23(21)38(20)29(41)43-31(4,5)6/h9,11-13,15H,10,14,16-18H2,1-8H3
• InChIKey: UHOODLCROMSPHT-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 102.14 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.14
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]-6-oxo-2H-purin-1-yl]methyl]indole-1-carboxylate?

The IUPAC name of tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]-6-oxo-2H-purin-1-yl]methyl]indole-1-carboxylate (CID 167130898) is tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]-6-oxo-2H-purin-1-yl]methyl]indole-1-carboxylate.

What is the SMILES notation for tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]-6-oxo-2H-purin-1-yl]methyl]indole-1-carboxylate?

The canonical SMILES for tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]-6-oxo-2H-purin-1-yl]methyl]indole-1-carboxylate is CN1CN(Cc2cc3c(Cl)cccc3n2C(=O)OC(C)(C)C)C(=O)c2c1nc(C1=CCCN(C(=O)OC(C)(C)C)C1)n2C.

What is the InChIKey of tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]-6-oxo-2H-purin-1-yl]methyl]indole-1-carboxylate?

The InChIKey is UHOODLCROMSPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClN6O5/c1-30(2,3)42-28(40)36-14-10-11-19(16-36)25-33-26-24(35(25)8)27(39)37(18-34(26)7)17-20-15-21-22(32)12-9-13-23(21)38(20)29(41)43-31(4,5)6/h9,11-13,15H,10,14,16-18H2,1-8H3.

What are the key properties of tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]-6-oxo-2H-purin-1-yl]methyl]indole-1-carboxylate?

tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]-6-oxo-2H-purin-1-yl]methyl]indole-1-carboxylate has a molecular weight of 611.14 g/mol, XLogP of 5.89, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]-6-oxo-2H-purin-1-yl]methyl]indole-1-carboxylate is sourced from PubChem (CID 167130898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).