N-[2-[1-(4-bromophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]quinoline-3-carboxamide

C25H26BrN5O2 — CID 46939490

IUPACN-[2-[1-(4-bromophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]quinoline-3-carboxamide
SMILESO=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(Br)cc1)c1cnc2ccccc2c1
InChIInChI=1S/C25H26BrN5O2/c26-20-5-7-21(8-6-20)31-17-29-24(33)25(31)9-12-30(13-10-25)14-11-27-23(32)19-15-18-3-1-2-4-22(18)28-16-19/h1-8,15-16H,9-14,17H2,(H,27,32)(H,29,33)
InChIKeyRASKUFRIXVZDBS-UHFFFAOYSA-N
MW508.42 g/mol
LogP3.16
Rot. Bonds5

About N-[2-[1-(4-bromophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]quinoline-3-carboxamide

N-[2-[1-(4-bromophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]quinoline-3-carboxamide (PubChem CID 46939490) has the molecular formula C25H26BrN5O2 and a molecular weight of 508.42 g/mol. Its IUPAC name is N-[2-[1-(4-bromophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[2-[1-(4-bromophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]quinoline-3-carboxamide
PubChem CID46939490
Molecular FormulaC25H26BrN5O2
Molecular Weight508.42 g/mol
Exact Mass507.13
IUPAC NameN-[2-[1-(4-bromophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]quinoline-3-carboxamide
SMILESO=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(Br)cc1)c1cnc2ccccc2c1
InChIInChI=1S/C25H26BrN5O2/c26-20-5-7-21(8-6-20)31-17-29-24(33)25(31)9-12-30(13-10-25)14-11-27-23(32)19-15-18-3-1-2-4-22(18)28-16-19/h1-8,15-16H,9-14,17H2,(H,27,32)(H,29,33)
InChIKeyRASKUFRIXVZDBS-UHFFFAOYSA-N
XLogP3.16
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.42
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(4-bromophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]quinoline-3-carboxamide?
The IUPAC name of N-[2-[1-(4-bromophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]quinoline-3-carboxamide (CID 46939490) is N-[2-[1-(4-bromophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]quinoline-3-carboxamide.
What is the SMILES notation for N-[2-[1-(4-bromophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]quinoline-3-carboxamide?
The canonical SMILES for N-[2-[1-(4-bromophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]quinoline-3-carboxamide is O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(Br)cc1)c1cnc2ccccc2c1.
What is the InChIKey of N-[2-[1-(4-bromophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]quinoline-3-carboxamide?
The InChIKey is RASKUFRIXVZDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrN5O2/c26-20-5-7-21(8-6-20)31-17-29-24(33)25(31)9-12-30(13-10-25)14-11-27-23(32)19-15-18-3-1-2-4-22(18)28-16-19/h1-8,15-16H,9-14,17H2,(H,27,32)(H,29,33).
What are the key properties of N-[2-[1-(4-bromophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]quinoline-3-carboxamide?
N-[2-[1-(4-bromophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]quinoline-3-carboxamide has a molecular weight of 508.42 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(4-bromophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]quinoline-3-carboxamide is sourced from PubChem (CID 46939490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).