tert-butyl N-[1-[2-[[(1R)-1-(7-bromoquinolin-2-yl)ethyl]amino]-1-methyl-4,5-diazaspiro[2.5]oct-1-en-5-yl]-1-oxopropan-2-yl]carbamate

C26H34BrN5O3 — CID 134235286

About tert-butyl N-[1-[2-[[(1R)-1-(7-bromoquinolin-2-yl)ethyl]amino]-1-methyl-4,5-diazaspiro[2.5]oct-1-en-5-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[2-[[(1R)-1-(7-bromoquinolin-2-yl)ethyl]amino]-1-methyl-4,5-diazaspiro[2.5]oct-1-en-5-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 134235286) has the molecular formula C26H34BrN5O3 and a molecular weight of 544.49 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[[(1R)-1-(7-bromoquinolin-2-yl)ethyl]amino]-1-methyl-4,5-diazaspiro[2.5]oct-1-en-5-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[2-[[(1R)-1-(7-bromoquinolin-2-yl)ethyl]amino]-1-methyl-4,5-diazaspiro[2.5]oct-1-en-5-yl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 134235286
• Molecular Formula: C26H34BrN5O3
• Molecular Weight: 544.49 g/mol
• Exact Mass: 543.18
• IUPAC Name: tert-butyl N-[1-[2-[[(1R)-1-(7-bromoquinolin-2-yl)ethyl]amino]-1-methyl-4,5-diazaspiro[2.5]oct-1-en-5-yl]-1-oxopropan-2-yl]carbamate
• SMILES: CC1=C(N[C@H](C)c2ccc3ccc(Br)cc3n2)C12CCCN(C(=O)C(C)NC(=O)OC(C)(C)C)N2
• InChI: InChI=1S/C26H34BrN5O3/c1-15-22(28-16(2)20-11-9-18-8-10-19(27)14-21(18)30-20)26(15)12-7-13-32(31-26)23(33)17(3)29-24(34)35-25(4,5)6/h8-11,14,16-17,28,31H,7,12-13H2,1-6H3,(H,29,34)/t16-,17?,26?/m1/s1
• InChIKey: JMBCZEPATJMYAO-IPLYWENSSA-N
• XLogP: 4.71
• TPSA: 95.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.49
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[[(1R)-1-(7-bromoquinolin-2-yl)ethyl]amino]-1-methyl-4,5-diazaspiro[2.5]oct-1-en-5-yl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[2-[[(1R)-1-(7-bromoquinolin-2-yl)ethyl]amino]-1-methyl-4,5-diazaspiro[2.5]oct-1-en-5-yl]-1-oxopropan-2-yl]carbamate (CID 134235286) is tert-butyl N-[1-[2-[[(1R)-1-(7-bromoquinolin-2-yl)ethyl]amino]-1-methyl-4,5-diazaspiro[2.5]oct-1-en-5-yl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[2-[[(1R)-1-(7-bromoquinolin-2-yl)ethyl]amino]-1-methyl-4,5-diazaspiro[2.5]oct-1-en-5-yl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[2-[[(1R)-1-(7-bromoquinolin-2-yl)ethyl]amino]-1-methyl-4,5-diazaspiro[2.5]oct-1-en-5-yl]-1-oxopropan-2-yl]carbamate is CC1=C(N[C@H](C)c2ccc3ccc(Br)cc3n2)C12CCCN(C(=O)C(C)NC(=O)OC(C)(C)C)N2.

What is the InChIKey of tert-butyl N-[1-[2-[[(1R)-1-(7-bromoquinolin-2-yl)ethyl]amino]-1-methyl-4,5-diazaspiro[2.5]oct-1-en-5-yl]-1-oxopropan-2-yl]carbamate?

The InChIKey is JMBCZEPATJMYAO-IPLYWENSSA-N. The full InChI is InChI=1S/C26H34BrN5O3/c1-15-22(28-16(2)20-11-9-18-8-10-19(27)14-21(18)30-20)26(15)12-7-13-32(31-26)23(33)17(3)29-24(34)35-25(4,5)6/h8-11,14,16-17,28,31H,7,12-13H2,1-6H3,(H,29,34)/t16-,17?,26?/m1/s1.

What are the key properties of tert-butyl N-[1-[2-[[(1R)-1-(7-bromoquinolin-2-yl)ethyl]amino]-1-methyl-4,5-diazaspiro[2.5]oct-1-en-5-yl]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[2-[[(1R)-1-(7-bromoquinolin-2-yl)ethyl]amino]-1-methyl-4,5-diazaspiro[2.5]oct-1-en-5-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 544.49 g/mol, XLogP of 4.71, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2-[[(1R)-1-(7-bromoquinolin-2-yl)ethyl]amino]-1-methyl-4,5-diazaspiro[2.5]oct-1-en-5-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 134235286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).