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

C28H25N5O2 — CID 10217198

IUPAC3-[3-(4,7-diazaspiro[2.5]octan-7-yl)isoquinolin-1-yl]-4-(7-methyl-1H-indol-3-yl)pyrrole-2,5-dione
SMILESCc1cccc2c(C3=C(c4nc(N5CCNC6(CC6)C5)cc5ccccc45)C(=O)NC3=O)c[nH]c12
InChIInChI=1S/C28H25N5O2/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/h2-8,13-14,29-30H,9-12,15H2,1H3,(H,32,34,35)
InChIKeyKLSCBNKMNKJFBO-UHFFFAOYSA-N
MW463.54 g/mol
LogP3.53
Rot. Bonds3

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

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 10217198) has the molecular formula C28H25N5O2 and a molecular weight of 463.54 g/mol. Its IUPAC name is 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 Name3-[3-(4,7-diazaspiro[2.5]octan-7-yl)isoquinolin-1-yl]-4-(7-methyl-1H-indol-3-yl)pyrrole-2,5-dione
PubChem CID10217198
Molecular FormulaC28H25N5O2
Molecular Weight463.54 g/mol
Exact Mass463.20
IUPAC Name3-[3-(4,7-diazaspiro[2.5]octan-7-yl)isoquinolin-1-yl]-4-(7-methyl-1H-indol-3-yl)pyrrole-2,5-dione
SMILESCc1cccc2c(C3=C(c4nc(N5CCNC6(CC6)C5)cc5ccccc45)C(=O)NC3=O)c[nH]c12
InChIInChI=1S/C28H25N5O2/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/h2-8,13-14,29-30H,9-12,15H2,1H3,(H,32,34,35)
InChIKeyKLSCBNKMNKJFBO-UHFFFAOYSA-N
XLogP3.53
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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 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 10217198) is 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 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 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 Cc1cccc2c(C3=C(c4nc(N5CCNC6(CC6)C5)cc5ccccc45)C(=O)NC3=O)c[nH]c12.
What is the InChIKey of 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 KLSCBNKMNKJFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O2/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/h2-8,13-14,29-30H,9-12,15H2,1H3,(H,32,34,35).
What are the key properties of 3-[3-(4,7-diazaspiro[2.5]octan-7-yl)isoquinolin-1-yl]-4-(7-methyl-1H-indol-3-yl)pyrrole-2,5-dione?
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 463.54 g/mol, XLogP of 3.53, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 10217198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).