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

C34H42BrClN6O3 — CID 163223522

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

tert-butyl (1S,5R)-3-[7-(4-bromo-8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 163223522) has the molecular formula C34H42BrClN6O3 and a molecular weight of 698.11 g/mol. Its IUPAC name is tert-butyl (1S,5R)-3-[7-(4-bromo-8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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 (1S,5R)-3-[7-(4-bromo-8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 163223522
• Molecular Formula: C34H42BrClN6O3
• Molecular Weight: 698.11 g/mol
• Exact Mass: 696.22
• IUPAC Name: tert-butyl (1S,5R)-3-[7-(4-bromo-8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CN1CCC[C@H]1COc1nc2c(c(N3C[C@H]4CC[C@@H](C3)N4C(=O)OC(C)(C)C)n1)CCN(c1ccc(Br)c3cccc(Cl)c13)C2
• InChI: InChI=1S/C34H42BrClN6O3/c1-34(2,3)45-33(43)42-21-10-11-22(42)18-41(17-21)31-25-14-16-40(29-13-12-26(35)24-8-5-9-27(36)30(24)29)19-28(25)37-32(38-31)44-20-23-7-6-15-39(23)4/h5,8-9,12-13,21-23H,6-7,10-11,14-20H2,1-4H3/t21-,22+,23-/m0/s1
• InChIKey: SWLLVEVIGGCZDH-ZRBLBEILSA-N
• XLogP: 6.67
• TPSA: 74.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.11
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-3-[7-(4-bromo-8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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 (1S,5R)-3-[7-(4-bromo-8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 163223522) is tert-butyl (1S,5R)-3-[7-(4-bromo-8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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 (1S,5R)-3-[7-(4-bromo-8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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 (1S,5R)-3-[7-(4-bromo-8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CN1CCC[C@H]1COc1nc2c(c(N3C[C@H]4CC[C@@H](C3)N4C(=O)OC(C)(C)C)n1)CCN(c1ccc(Br)c3cccc(Cl)c13)C2.

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

The InChIKey is SWLLVEVIGGCZDH-ZRBLBEILSA-N. The full InChI is InChI=1S/C34H42BrClN6O3/c1-34(2,3)45-33(43)42-21-10-11-22(42)18-41(17-21)31-25-14-16-40(29-13-12-26(35)24-8-5-9-27(36)30(24)29)19-28(25)37-32(38-31)44-20-23-7-6-15-39(23)4/h5,8-9,12-13,21-23H,6-7,10-11,14-20H2,1-4H3/t21-,22+,23-/m0/s1.

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

tert-butyl (1S,5R)-3-[7-(4-bromo-8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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 698.11 g/mol, XLogP of 6.67, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,5R)-3-[7-(4-bromo-8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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 163223522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).