methyl 1'-[[4-(5-cyano-2-pyridinyl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate

C28H21N5O3 — CID 126544927

IUPACmethyl 1'-[[4-(5-cyano-2-pyridinyl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate
SMILESCOC(=O)N1CC2(C1)C(=O)N(Cc1ncc3ccccc3c1-c1ccc(C#N)cn1)c1ccccc12
InChIInChI=1S/C28H21N5O3/c1-36-27(35)32-16-28(17-32)21-8-4-5-9-24(21)33(26(28)34)15-23-25(22-11-10-18(12-29)13-30-22)20-7-3-2-6-19(20)14-31-23/h2-11,13-14H,15-17H2,1H3
InChIKeyKCMQJJFWPWSZTM-UHFFFAOYSA-N
MW475.51 g/mol
LogP4.04
Rot. Bonds3

About methyl 1'-[[4-(5-cyano-2-pyridinyl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate

methyl 1'-[[4-(5-cyano-2-pyridinyl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate (PubChem CID 126544927) has the molecular formula C28H21N5O3 and a molecular weight of 475.51 g/mol. Its IUPAC name is methyl 1'-[[4-(5-cyano-2-pyridinyl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate.

Molecular Properties

Compound Namemethyl 1'-[[4-(5-cyano-2-pyridinyl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate
PubChem CID126544927
Molecular FormulaC28H21N5O3
Molecular Weight475.51 g/mol
Exact Mass475.16
IUPAC Namemethyl 1'-[[4-(5-cyano-2-pyridinyl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate
SMILESCOC(=O)N1CC2(C1)C(=O)N(Cc1ncc3ccccc3c1-c1ccc(C#N)cn1)c1ccccc12
InChIInChI=1S/C28H21N5O3/c1-36-27(35)32-16-28(17-32)21-8-4-5-9-24(21)33(26(28)34)15-23-25(22-11-10-18(12-29)13-30-22)20-7-3-2-6-19(20)14-31-23/h2-11,13-14H,15-17H2,1H3
InChIKeyKCMQJJFWPWSZTM-UHFFFAOYSA-N
XLogP4.04
TPSA99.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 1'-[[4-(5-cyano-2-pyridinyl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1'-[[4-(5-cyano-2-pyridinyl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate?
The IUPAC name of methyl 1'-[[4-(5-cyano-2-pyridinyl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate (CID 126544927) is methyl 1'-[[4-(5-cyano-2-pyridinyl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate.
What is the SMILES notation for methyl 1'-[[4-(5-cyano-2-pyridinyl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate?
The canonical SMILES for methyl 1'-[[4-(5-cyano-2-pyridinyl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate is COC(=O)N1CC2(C1)C(=O)N(Cc1ncc3ccccc3c1-c1ccc(C#N)cn1)c1ccccc12.
What is the InChIKey of methyl 1'-[[4-(5-cyano-2-pyridinyl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate?
The InChIKey is KCMQJJFWPWSZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N5O3/c1-36-27(35)32-16-28(17-32)21-8-4-5-9-24(21)33(26(28)34)15-23-25(22-11-10-18(12-29)13-30-22)20-7-3-2-6-19(20)14-31-23/h2-11,13-14H,15-17H2,1H3.
What are the key properties of methyl 1'-[[4-(5-cyano-2-pyridinyl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate?
methyl 1'-[[4-(5-cyano-2-pyridinyl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate has a molecular weight of 475.51 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1'-[[4-(5-cyano-2-pyridinyl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate is sourced from PubChem (CID 126544927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).