2-[3-[6-[3-(2-hydroxyphenyl)cinnolin-7-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-4-methyl-1,2-oxazol-5-yl]-3-methylbutanal

C28H29N5O3 — CID 177028952

IUPAC2-[3-[6-[3-(2-hydroxyphenyl)cinnolin-7-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-4-methyl-1,2-oxazol-5-yl]-3-methylbutanal
SMILESCc1c(N2CC3(CN(c4ccc5cc(-c6ccccc6O)nnc5c4)C3)C2)noc1C(C=O)C(C)C
InChIInChI=1S/C28H29N5O3/c1-17(2)22(12-34)26-18(3)27(31-36-26)33-15-28(16-33)13-32(14-28)20-9-8-19-10-24(30-29-23(19)11-20)21-6-4-5-7-25(21)35/h4-12,17,22,35H,13-16H2,1-3H3
InChIKeyIPKRQYGSFSTHGP-UHFFFAOYSA-N
MW483.57 g/mol
LogP4.56
Rot. Bonds6

About 2-[3-[6-[3-(2-hydroxyphenyl)cinnolin-7-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-4-methyl-1,2-oxazol-5-yl]-3-methylbutanal

2-[3-[6-[3-(2-hydroxyphenyl)cinnolin-7-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-4-methyl-1,2-oxazol-5-yl]-3-methylbutanal (PubChem CID 177028952) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is 2-[3-[6-[3-(2-hydroxyphenyl)cinnolin-7-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-4-methyl-1,2-oxazol-5-yl]-3-methylbutanal.

Molecular Properties

Compound Name2-[3-[6-[3-(2-hydroxyphenyl)cinnolin-7-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-4-methyl-1,2-oxazol-5-yl]-3-methylbutanal
PubChem CID177028952
Molecular FormulaC28H29N5O3
Molecular Weight483.57 g/mol
Exact Mass483.23
IUPAC Name2-[3-[6-[3-(2-hydroxyphenyl)cinnolin-7-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-4-methyl-1,2-oxazol-5-yl]-3-methylbutanal
SMILESCc1c(N2CC3(CN(c4ccc5cc(-c6ccccc6O)nnc5c4)C3)C2)noc1C(C=O)C(C)C
InChIInChI=1S/C28H29N5O3/c1-17(2)22(12-34)26-18(3)27(31-36-26)33-15-28(16-33)13-32(14-28)20-9-8-19-10-24(30-29-23(19)11-20)21-6-4-5-7-25(21)35/h4-12,17,22,35H,13-16H2,1-3H3
InChIKeyIPKRQYGSFSTHGP-UHFFFAOYSA-N
XLogP4.56
TPSA95.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-[3-(2-hydroxyphenyl)cinnolin-7-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-4-methyl-1,2-oxazol-5-yl]-3-methylbutanal?
The IUPAC name of 2-[3-[6-[3-(2-hydroxyphenyl)cinnolin-7-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-4-methyl-1,2-oxazol-5-yl]-3-methylbutanal (CID 177028952) is 2-[3-[6-[3-(2-hydroxyphenyl)cinnolin-7-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-4-methyl-1,2-oxazol-5-yl]-3-methylbutanal.
What is the SMILES notation for 2-[3-[6-[3-(2-hydroxyphenyl)cinnolin-7-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-4-methyl-1,2-oxazol-5-yl]-3-methylbutanal?
The canonical SMILES for 2-[3-[6-[3-(2-hydroxyphenyl)cinnolin-7-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-4-methyl-1,2-oxazol-5-yl]-3-methylbutanal is Cc1c(N2CC3(CN(c4ccc5cc(-c6ccccc6O)nnc5c4)C3)C2)noc1C(C=O)C(C)C.
What is the InChIKey of 2-[3-[6-[3-(2-hydroxyphenyl)cinnolin-7-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-4-methyl-1,2-oxazol-5-yl]-3-methylbutanal?
The InChIKey is IPKRQYGSFSTHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3/c1-17(2)22(12-34)26-18(3)27(31-36-26)33-15-28(16-33)13-32(14-28)20-9-8-19-10-24(30-29-23(19)11-20)21-6-4-5-7-25(21)35/h4-12,17,22,35H,13-16H2,1-3H3.
What are the key properties of 2-[3-[6-[3-(2-hydroxyphenyl)cinnolin-7-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-4-methyl-1,2-oxazol-5-yl]-3-methylbutanal?
2-[3-[6-[3-(2-hydroxyphenyl)cinnolin-7-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-4-methyl-1,2-oxazol-5-yl]-3-methylbutanal has a molecular weight of 483.57 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-[3-(2-hydroxyphenyl)cinnolin-7-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-4-methyl-1,2-oxazol-5-yl]-3-methylbutanal is sourced from PubChem (CID 177028952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).