tert-butyl N-[7-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(6-methyl-5,6-dihydroquinolin-7-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C34H42IN5O8 — CID 170078910

About tert-butyl N-[7-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(6-methyl-5,6-dihydroquinolin-7-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[7-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(6-methyl-5,6-dihydroquinolin-7-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 170078910) has the molecular formula C34H42IN5O8 and a molecular weight of 775.64 g/mol. Its IUPAC name is tert-butyl N-[7-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(6-methyl-5,6-dihydroquinolin-7-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[7-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(6-methyl-5,6-dihydroquinolin-7-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 170078910
• Molecular Formula: C34H42IN5O8
• Molecular Weight: 775.64 g/mol
• Exact Mass: 775.21
• IUPAC Name: tert-butyl N-[7-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(6-methyl-5,6-dihydroquinolin-7-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: CC1Cc2cccnc2C=C1OC[C@H]1O[C@@H](n2c(I)cc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21
• InChI: InChI=1S/C34H42IN5O8/c1-18-13-19-11-10-12-36-21(19)15-22(18)43-16-23-25-26(46-34(8,9)45-25)29(44-23)39-24(35)14-20-27(39)37-17-38-28(20)40(30(41)47-32(2,3)4)31(42)48-33(5,6)7/h10-12,14-15,17-18,23,25-26,29H,13,16H2,1-9H3/t18?,23-,25-,26-,29-/m1/s1
• InChIKey: QVBNOQSIQSYBAR-ZMJFCSFPSA-N
• XLogP: 6.77
• TPSA: 136.36 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	775.64
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(6-methyl-5,6-dihydroquinolin-7-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[7-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(6-methyl-5,6-dihydroquinolin-7-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 170078910) is tert-butyl N-[7-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(6-methyl-5,6-dihydroquinolin-7-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[7-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(6-methyl-5,6-dihydroquinolin-7-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[7-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(6-methyl-5,6-dihydroquinolin-7-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC1Cc2cccnc2C=C1OC[C@H]1O[C@@H](n2c(I)cc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21.

What is the InChIKey of tert-butyl N-[7-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(6-methyl-5,6-dihydroquinolin-7-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is QVBNOQSIQSYBAR-ZMJFCSFPSA-N. The full InChI is InChI=1S/C34H42IN5O8/c1-18-13-19-11-10-12-36-21(19)15-22(18)43-16-23-25-26(46-34(8,9)45-25)29(44-23)39-24(35)14-20-27(39)37-17-38-28(20)40(30(41)47-32(2,3)4)31(42)48-33(5,6)7/h10-12,14-15,17-18,23,25-26,29H,13,16H2,1-9H3/t18?,23-,25-,26-,29-/m1/s1.

What are the key properties of tert-butyl N-[7-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(6-methyl-5,6-dihydroquinolin-7-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[7-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(6-methyl-5,6-dihydroquinolin-7-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 775.64 g/mol, XLogP of 6.77, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[7-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(6-methyl-5,6-dihydroquinolin-7-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 170078910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).