tert-butyl (1S,4S)-5-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate

C25H40N6O3 — CID 165177631

About tert-butyl (1S,4S)-5-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate

tert-butyl (1S,4S)-5-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 165177631) has the molecular formula C25H40N6O3 and a molecular weight of 472.63 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,4S)-5-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
• PubChem CID: 165177631
• Molecular Formula: C25H40N6O3
• Molecular Weight: 472.63 g/mol
• Exact Mass: 472.32
• IUPAC Name: tert-butyl (1S,4S)-5-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
• SMILES: CN(C)CC1(COc2nc3c(c(N4C[C@@H]5CC[C@H]4CN5C(=O)OC(C)(C)C)n2)CCNC3)CC1
• InChI: InChI=1S/C25H40N6O3/c1-24(2,3)34-23(32)31-14-17-6-7-18(31)13-30(17)21-19-8-11-26-12-20(19)27-22(28-21)33-16-25(9-10-25)15-29(4)5/h17-18,26H,6-16H2,1-5H3/t17-,18-/m0/s1
• InChIKey: FFBQCXGYKHOHHD-ROUUACIJSA-N
• XLogP: 2.43
• TPSA: 83.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.63
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-5-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?

The IUPAC name of tert-butyl (1S,4S)-5-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate (CID 165177631) is tert-butyl (1S,4S)-5-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate.

What is the SMILES notation for tert-butyl (1S,4S)-5-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?

The canonical SMILES for tert-butyl (1S,4S)-5-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate is CN(C)CC1(COc2nc3c(c(N4C[C@@H]5CC[C@H]4CN5C(=O)OC(C)(C)C)n2)CCNC3)CC1.

What is the InChIKey of tert-butyl (1S,4S)-5-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?

The InChIKey is FFBQCXGYKHOHHD-ROUUACIJSA-N. The full InChI is InChI=1S/C25H40N6O3/c1-24(2,3)34-23(32)31-14-17-6-7-18(31)13-30(17)21-19-8-11-26-12-20(19)27-22(28-21)33-16-25(9-10-25)15-29(4)5/h17-18,26H,6-16H2,1-5H3/t17-,18-/m0/s1.

What are the key properties of tert-butyl (1S,4S)-5-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?

tert-butyl (1S,4S)-5-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 472.63 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,4S)-5-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 165177631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).