tert-butyl (5S)-3-[2-methoxy-7-(8-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C30H41N5O3 — CID 163223432

About tert-butyl (5S)-3-[2-methoxy-7-(8-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (5S)-3-[2-methoxy-7-(8-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 163223432) has the molecular formula C30H41N5O3 and a molecular weight of 519.69 g/mol. Its IUPAC name is tert-butyl (5S)-3-[2-methoxy-7-(8-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (5S)-3-[2-methoxy-7-(8-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 163223432
• Molecular Formula: C30H41N5O3
• Molecular Weight: 519.69 g/mol
• Exact Mass: 519.32
• IUPAC Name: tert-butyl (5S)-3-[2-methoxy-7-(8-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: COc1nc2c(c(N3CC4CC[C@@H](C3)N4C(=O)OC(C)(C)C)n1)CCN(c1cccc3c1C(C)CCC3)C2
• InChI: InChI=1S/C30H41N5O3/c1-19-8-6-9-20-10-7-11-25(26(19)20)33-15-14-23-24(18-33)31-28(37-5)32-27(23)34-16-21-12-13-22(17-34)35(21)29(36)38-30(2,3)4/h7,10-11,19,21-22H,6,8-9,12-18H2,1-5H3/t19?,21-,22?/m0/s1
• InChIKey: IEGQCHBTHWHQNX-IRQNMHNUSA-N
• XLogP: 5.08
• TPSA: 71.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.69
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-3-[2-methoxy-7-(8-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl (5S)-3-[2-methoxy-7-(8-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 163223432) is tert-butyl (5S)-3-[2-methoxy-7-(8-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl (5S)-3-[2-methoxy-7-(8-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl (5S)-3-[2-methoxy-7-(8-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is COc1nc2c(c(N3CC4CC[C@@H](C3)N4C(=O)OC(C)(C)C)n1)CCN(c1cccc3c1C(C)CCC3)C2.

What is the InChIKey of tert-butyl (5S)-3-[2-methoxy-7-(8-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is IEGQCHBTHWHQNX-IRQNMHNUSA-N. The full InChI is InChI=1S/C30H41N5O3/c1-19-8-6-9-20-10-7-11-25(26(19)20)33-15-14-23-24(18-33)31-28(37-5)32-27(23)34-16-21-12-13-22(17-34)35(21)29(36)38-30(2,3)4/h7,10-11,19,21-22H,6,8-9,12-18H2,1-5H3/t19?,21-,22?/m0/s1.

What are the key properties of tert-butyl (5S)-3-[2-methoxy-7-(8-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl (5S)-3-[2-methoxy-7-(8-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 519.69 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (5S)-3-[2-methoxy-7-(8-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 163223432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).