methyl 1'-[(7-methyl-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate

C27H23N5O3 — CID 134298364

IUPACmethyl 1'-[(7-methyl-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate
SMILESCOC(=O)N1CC2(C1)C(=O)N(Cc1ncc3cc(C)ccc3c1-c1cncnc1)c1ccccc12
InChIInChI=1S/C27H23N5O3/c1-17-7-8-20-18(9-17)12-30-22(24(20)19-10-28-16-29-11-19)13-32-23-6-4-3-5-21(23)27(25(32)33)14-31(15-27)26(34)35-2/h3-12,16H,13-15H2,1-2H3
InChIKeyZZZOKDMAKWPSMB-UHFFFAOYSA-N
MW465.51 g/mol
LogP3.87
Rot. Bonds3

About methyl 1'-[(7-methyl-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate

methyl 1'-[(7-methyl-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate (PubChem CID 134298364) has the molecular formula C27H23N5O3 and a molecular weight of 465.51 g/mol. Its IUPAC name is methyl 1'-[(7-methyl-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate.

Molecular Properties

Compound Namemethyl 1'-[(7-methyl-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate
PubChem CID134298364
Molecular FormulaC27H23N5O3
Molecular Weight465.51 g/mol
Exact Mass465.18
IUPAC Namemethyl 1'-[(7-methyl-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate
SMILESCOC(=O)N1CC2(C1)C(=O)N(Cc1ncc3cc(C)ccc3c1-c1cncnc1)c1ccccc12
InChIInChI=1S/C27H23N5O3/c1-17-7-8-20-18(9-17)12-30-22(24(20)19-10-28-16-29-11-19)13-32-23-6-4-3-5-21(23)27(25(32)33)14-31(15-27)26(34)35-2/h3-12,16H,13-15H2,1-2H3
InChIKeyZZZOKDMAKWPSMB-UHFFFAOYSA-N
XLogP3.87
TPSA88.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1'-[(7-methyl-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate?
The IUPAC name of methyl 1'-[(7-methyl-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate (CID 134298364) is methyl 1'-[(7-methyl-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate.
What is the SMILES notation for methyl 1'-[(7-methyl-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate?
The canonical SMILES for methyl 1'-[(7-methyl-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate is COC(=O)N1CC2(C1)C(=O)N(Cc1ncc3cc(C)ccc3c1-c1cncnc1)c1ccccc12.
What is the InChIKey of methyl 1'-[(7-methyl-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate?
The InChIKey is ZZZOKDMAKWPSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O3/c1-17-7-8-20-18(9-17)12-30-22(24(20)19-10-28-16-29-11-19)13-32-23-6-4-3-5-21(23)27(25(32)33)14-31(15-27)26(34)35-2/h3-12,16H,13-15H2,1-2H3.
What are the key properties of methyl 1'-[(7-methyl-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate?
methyl 1'-[(7-methyl-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate has a molecular weight of 465.51 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1'-[(7-methyl-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate is sourced from PubChem (CID 134298364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).