tert-butyl 4-[5-bromo-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazine-1-carboxylate

C26H36BrN5O4 — CID 171582481

About tert-butyl 4-[5-bromo-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazine-1-carboxylate

tert-butyl 4-[5-bromo-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazine-1-carboxylate (PubChem CID 171582481) has the molecular formula C26H36BrN5O4 and a molecular weight of 562.51 g/mol. Its IUPAC name is tert-butyl 4-[5-bromo-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-bromo-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazine-1-carboxylate
• PubChem CID: 171582481
• Molecular Formula: C26H36BrN5O4
• Molecular Weight: 562.51 g/mol
• Exact Mass: 561.20
• IUPAC Name: tert-butyl 4-[5-bromo-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazine-1-carboxylate
• SMILES: CN1CCC[C@H]1COc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2c3c(c(Br)cc2n1)CCCO3
• InChI: InChI=1S/C26H36BrN5O4/c1-26(2,3)36-25(33)32-12-10-31(11-13-32)23-21-20(15-19(27)18-8-6-14-34-22(18)21)28-24(29-23)35-16-17-7-5-9-30(17)4/h15,17H,5-14,16H2,1-4H3/t17-/m0/s1
• InChIKey: LFPZYCFKAHEEGM-KRWDZBQOSA-N
• XLogP: 4.25
• TPSA: 80.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.51
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-bromo-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-bromo-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazine-1-carboxylate (CID 171582481) is tert-butyl 4-[5-bromo-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-bromo-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-bromo-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazine-1-carboxylate is CN1CCC[C@H]1COc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2c3c(c(Br)cc2n1)CCCO3.

What is the InChIKey of tert-butyl 4-[5-bromo-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazine-1-carboxylate?

The InChIKey is LFPZYCFKAHEEGM-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H36BrN5O4/c1-26(2,3)36-25(33)32-12-10-31(11-13-32)23-21-20(15-19(27)18-8-6-14-34-22(18)21)28-24(29-23)35-16-17-7-5-9-30(17)4/h15,17H,5-14,16H2,1-4H3/t17-/m0/s1.

What are the key properties of tert-butyl 4-[5-bromo-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazine-1-carboxylate?

tert-butyl 4-[5-bromo-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazine-1-carboxylate has a molecular weight of 562.51 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-bromo-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazine-1-carboxylate is sourced from PubChem (CID 171582481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).