tert-butyl 7-[2-[[1,1-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3H-isoindol-5-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

C35H45N7O5 — CID 170324158

About tert-butyl 7-[2-[[1,1-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3H-isoindol-5-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

tert-butyl 7-[2-[[1,1-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3H-isoindol-5-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (PubChem CID 170324158) has the molecular formula C35H45N7O5 and a molecular weight of 643.79 g/mol. Its IUPAC name is tert-butyl 7-[2-[[1,1-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3H-isoindol-5-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[2-[[1,1-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3H-isoindol-5-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
• PubChem CID: 170324158
• Molecular Formula: C35H45N7O5
• Molecular Weight: 643.79 g/mol
• Exact Mass: 643.35
• IUPAC Name: tert-butyl 7-[2-[[1,1-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3H-isoindol-5-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
• SMILES: Cc1c(N2CCc3cnc(Nc4ccc5c(c4)CN(C(=O)OC(C)(C)C)C5(C)C)nc3C2)cnc2c1N(C(=O)OC(C)(C)C)CCO2
• InChI: InChI=1S/C35H45N7O5/c1-21-27(18-36-29-28(21)41(14-15-45-29)31(43)46-33(2,3)4)40-13-12-22-17-37-30(39-26(22)20-40)38-24-10-11-25-23(16-24)19-42(35(25,8)9)32(44)47-34(5,6)7/h10-11,16-18H,12-15,19-20H2,1-9H3,(H,37,38,39)
• InChIKey: NZWYRNJRFILONF-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 122.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.79
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[2-[[1,1-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3H-isoindol-5-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

The IUPAC name of tert-butyl 7-[2-[[1,1-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3H-isoindol-5-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (CID 170324158) is tert-butyl 7-[2-[[1,1-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3H-isoindol-5-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.

What is the SMILES notation for tert-butyl 7-[2-[[1,1-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3H-isoindol-5-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

The canonical SMILES for tert-butyl 7-[2-[[1,1-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3H-isoindol-5-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is Cc1c(N2CCc3cnc(Nc4ccc5c(c4)CN(C(=O)OC(C)(C)C)C5(C)C)nc3C2)cnc2c1N(C(=O)OC(C)(C)C)CCO2.

What is the InChIKey of tert-butyl 7-[2-[[1,1-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3H-isoindol-5-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

The InChIKey is NZWYRNJRFILONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N7O5/c1-21-27(18-36-29-28(21)41(14-15-45-29)31(43)46-33(2,3)4)40-13-12-22-17-37-30(39-26(22)20-40)38-24-10-11-25-23(16-24)19-42(35(25,8)9)32(44)47-34(5,6)7/h10-11,16-18H,12-15,19-20H2,1-9H3,(H,37,38,39).

What are the key properties of tert-butyl 7-[2-[[1,1-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3H-isoindol-5-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

tert-butyl 7-[2-[[1,1-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3H-isoindol-5-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate has a molecular weight of 643.79 g/mol, XLogP of 6.61, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[2-[[1,1-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3H-isoindol-5-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is sourced from PubChem (CID 170324158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).