(2-butyl-1,3-benzoxazol-5-yl)-(7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)methanone

C28H30N4O3 — CID 90700276

IUPAC(2-butyl-1,3-benzoxazol-5-yl)-(7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)methanone
SMILESCCCCc1nc2cc(C(=O)N3CCC4(CC3)Nc3cc(OC)ccc3-n3cccc34)ccc2o1
InChIInChI=1S/C28H30N4O3/c1-3-4-7-26-29-22-17-19(8-11-24(22)35-26)27(33)31-15-12-28(13-16-31)25-6-5-14-32(25)23-10-9-20(34-2)18-21(23)30-28/h5-6,8-11,14,17-18,30H,3-4,7,12-13,15-16H2,1-2H3
InChIKeyOMHJTLHCDDLJNN-UHFFFAOYSA-N
MW470.57 g/mol
LogP5.53
Rot. Bonds5

About (2-butyl-1,3-benzoxazol-5-yl)-(7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)methanone

(2-butyl-1,3-benzoxazol-5-yl)-(7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)methanone (PubChem CID 90700276) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is (2-butyl-1,3-benzoxazol-5-yl)-(7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)methanone.

Molecular Properties

Compound Name(2-butyl-1,3-benzoxazol-5-yl)-(7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)methanone
PubChem CID90700276
Molecular FormulaC28H30N4O3
Molecular Weight470.57 g/mol
Exact Mass470.23
IUPAC Name(2-butyl-1,3-benzoxazol-5-yl)-(7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)methanone
SMILESCCCCc1nc2cc(C(=O)N3CCC4(CC3)Nc3cc(OC)ccc3-n3cccc34)ccc2o1
InChIInChI=1S/C28H30N4O3/c1-3-4-7-26-29-22-17-19(8-11-24(22)35-26)27(33)31-15-12-28(13-16-31)25-6-5-14-32(25)23-10-9-20(34-2)18-21(23)30-28/h5-6,8-11,14,17-18,30H,3-4,7,12-13,15-16H2,1-2H3
InChIKeyOMHJTLHCDDLJNN-UHFFFAOYSA-N
XLogP5.53
TPSA72.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-butyl-1,3-benzoxazol-5-yl)-(7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)methanone?
The IUPAC name of (2-butyl-1,3-benzoxazol-5-yl)-(7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)methanone (CID 90700276) is (2-butyl-1,3-benzoxazol-5-yl)-(7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)methanone.
What is the SMILES notation for (2-butyl-1,3-benzoxazol-5-yl)-(7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)methanone?
The canonical SMILES for (2-butyl-1,3-benzoxazol-5-yl)-(7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)methanone is CCCCc1nc2cc(C(=O)N3CCC4(CC3)Nc3cc(OC)ccc3-n3cccc34)ccc2o1.
What is the InChIKey of (2-butyl-1,3-benzoxazol-5-yl)-(7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)methanone?
The InChIKey is OMHJTLHCDDLJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3/c1-3-4-7-26-29-22-17-19(8-11-24(22)35-26)27(33)31-15-12-28(13-16-31)25-6-5-14-32(25)23-10-9-20(34-2)18-21(23)30-28/h5-6,8-11,14,17-18,30H,3-4,7,12-13,15-16H2,1-2H3.
What are the key properties of (2-butyl-1,3-benzoxazol-5-yl)-(7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)methanone?
(2-butyl-1,3-benzoxazol-5-yl)-(7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)methanone has a molecular weight of 470.57 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butyl-1,3-benzoxazol-5-yl)-(7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)methanone is sourced from PubChem (CID 90700276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).