acetic acid;3-[3-(4,7-diazaspiro[2.5]octan-7-yl)isoquinolin-1-yl]-4-(7-methyl-1H-indol-3-yl)pyrrole-2,5-dione

C30H29N5O4 — CID 24990121

IUPACacetic acid;3-[3-(4,7-diazaspiro[2.5]octan-7-yl)isoquinolin-1-yl]-4-(7-methyl-1H-indol-3-yl)pyrrole-2,5-dione
SMILESCC(=O)O.Cc1cccc2c(C3=C(c4nc(N5CCNC6(CC6)C5)cc5ccccc45)C(=O)NC3=O)c[nH]c12
InChIInChI=1S/C28H25N5O2.C2H4O2/c1-16-5-4-8-19-20(14-29-24(16)19)22-23(27(35)32-26(22)34)25-18-7-3-2-6-17(18)13-21(31-25)33-12-11-30-28(15-33)9-10-28;1-2(3)4/h2-8,13-14,29-30H,9-12,15H2,1H3,(H,32,34,35);1H3,(H,3,4)
InChIKeyLAWXOTJYQXKAMI-UHFFFAOYSA-N
MW523.59 g/mol
LogP3.62
Rot. Bonds3

About acetic acid;3-[3-(4,7-diazaspiro[2.5]octan-7-yl)isoquinolin-1-yl]-4-(7-methyl-1H-indol-3-yl)pyrrole-2,5-dione

acetic acid;3-[3-(4,7-diazaspiro[2.5]octan-7-yl)isoquinolin-1-yl]-4-(7-methyl-1H-indol-3-yl)pyrrole-2,5-dione (PubChem CID 24990121) has the molecular formula C30H29N5O4 and a molecular weight of 523.59 g/mol. Its IUPAC name is acetic acid;3-[3-(4,7-diazaspiro[2.5]octan-7-yl)isoquinolin-1-yl]-4-(7-methyl-1H-indol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Nameacetic acid;3-[3-(4,7-diazaspiro[2.5]octan-7-yl)isoquinolin-1-yl]-4-(7-methyl-1H-indol-3-yl)pyrrole-2,5-dione
PubChem CID24990121
Molecular FormulaC30H29N5O4
Molecular Weight523.59 g/mol
Exact Mass523.22
IUPAC Nameacetic acid;3-[3-(4,7-diazaspiro[2.5]octan-7-yl)isoquinolin-1-yl]-4-(7-methyl-1H-indol-3-yl)pyrrole-2,5-dione
SMILESCC(=O)O.Cc1cccc2c(C3=C(c4nc(N5CCNC6(CC6)C5)cc5ccccc45)C(=O)NC3=O)c[nH]c12
InChIInChI=1S/C28H25N5O2.C2H4O2/c1-16-5-4-8-19-20(14-29-24(16)19)22-23(27(35)32-26(22)34)25-18-7-3-2-6-17(18)13-21(31-25)33-12-11-30-28(15-33)9-10-28;1-2(3)4/h2-8,13-14,29-30H,9-12,15H2,1H3,(H,32,34,35);1H3,(H,3,4)
InChIKeyLAWXOTJYQXKAMI-UHFFFAOYSA-N
XLogP3.62
TPSA127.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.59
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze acetic acid;3-[3-(4,7-diazaspiro[2.5]octan-7-yl)isoquinolin-1-yl]-4-(7-methyl-1H-indol-3-yl)pyrrole-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;3-[3-(4,7-diazaspiro[2.5]octan-7-yl)isoquinolin-1-yl]-4-(7-methyl-1H-indol-3-yl)pyrrole-2,5-dione?
The IUPAC name of acetic acid;3-[3-(4,7-diazaspiro[2.5]octan-7-yl)isoquinolin-1-yl]-4-(7-methyl-1H-indol-3-yl)pyrrole-2,5-dione (CID 24990121) is acetic acid;3-[3-(4,7-diazaspiro[2.5]octan-7-yl)isoquinolin-1-yl]-4-(7-methyl-1H-indol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for acetic acid;3-[3-(4,7-diazaspiro[2.5]octan-7-yl)isoquinolin-1-yl]-4-(7-methyl-1H-indol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for acetic acid;3-[3-(4,7-diazaspiro[2.5]octan-7-yl)isoquinolin-1-yl]-4-(7-methyl-1H-indol-3-yl)pyrrole-2,5-dione is CC(=O)O.Cc1cccc2c(C3=C(c4nc(N5CCNC6(CC6)C5)cc5ccccc45)C(=O)NC3=O)c[nH]c12.
What is the InChIKey of acetic acid;3-[3-(4,7-diazaspiro[2.5]octan-7-yl)isoquinolin-1-yl]-4-(7-methyl-1H-indol-3-yl)pyrrole-2,5-dione?
The InChIKey is LAWXOTJYQXKAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O2.C2H4O2/c1-16-5-4-8-19-20(14-29-24(16)19)22-23(27(35)32-26(22)34)25-18-7-3-2-6-17(18)13-21(31-25)33-12-11-30-28(15-33)9-10-28;1-2(3)4/h2-8,13-14,29-30H,9-12,15H2,1H3,(H,32,34,35);1H3,(H,3,4).
What are the key properties of acetic acid;3-[3-(4,7-diazaspiro[2.5]octan-7-yl)isoquinolin-1-yl]-4-(7-methyl-1H-indol-3-yl)pyrrole-2,5-dione?
acetic acid;3-[3-(4,7-diazaspiro[2.5]octan-7-yl)isoquinolin-1-yl]-4-(7-methyl-1H-indol-3-yl)pyrrole-2,5-dione has a molecular weight of 523.59 g/mol, XLogP of 3.62, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-[3-(4,7-diazaspiro[2.5]octan-7-yl)isoquinolin-1-yl]-4-(7-methyl-1H-indol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 24990121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).