2-[2-cyano-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-propan-2-yloxyacetic acid

C27H23N3O4 — CID 123910327

IUPAC2-[2-cyano-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-propan-2-yloxyacetic acid
SMILESCc1cc2nc(C#N)ccc2c(-c2ccc3c4c(ccnc24)CCO3)c1C(OC(C)C)C(=O)O
InChIInChI=1S/C27H23N3O4/c1-14(2)34-26(27(31)32)22-15(3)12-20-18(5-4-17(13-28)30-20)24(22)19-6-7-21-23-16(9-11-33-21)8-10-29-25(19)23/h4-8,10,12,14,26H,9,11H2,1-3H3,(H,31,32)
InChIKeyYAGZNBZCOFXWIG-UHFFFAOYSA-N
MW453.50 g/mol
LogP5.12
Rot. Bonds5

About 2-[2-cyano-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-propan-2-yloxyacetic acid

2-[2-cyano-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-propan-2-yloxyacetic acid (PubChem CID 123910327) has the molecular formula C27H23N3O4 and a molecular weight of 453.50 g/mol. Its IUPAC name is 2-[2-cyano-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-propan-2-yloxyacetic acid.

Molecular Properties

Compound Name2-[2-cyano-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-propan-2-yloxyacetic acid
PubChem CID123910327
Molecular FormulaC27H23N3O4
Molecular Weight453.50 g/mol
Exact Mass453.17
IUPAC Name2-[2-cyano-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-propan-2-yloxyacetic acid
SMILESCc1cc2nc(C#N)ccc2c(-c2ccc3c4c(ccnc24)CCO3)c1C(OC(C)C)C(=O)O
InChIInChI=1S/C27H23N3O4/c1-14(2)34-26(27(31)32)22-15(3)12-20-18(5-4-17(13-28)30-20)24(22)19-6-7-21-23-16(9-11-33-21)8-10-29-25(19)23/h4-8,10,12,14,26H,9,11H2,1-3H3,(H,31,32)
InChIKeyYAGZNBZCOFXWIG-UHFFFAOYSA-N
XLogP5.12
TPSA105.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.50
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-cyano-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-propan-2-yloxyacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-cyano-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-propan-2-yloxyacetic acid?
The IUPAC name of 2-[2-cyano-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-propan-2-yloxyacetic acid (CID 123910327) is 2-[2-cyano-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-propan-2-yloxyacetic acid.
What is the SMILES notation for 2-[2-cyano-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-propan-2-yloxyacetic acid?
The canonical SMILES for 2-[2-cyano-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-propan-2-yloxyacetic acid is Cc1cc2nc(C#N)ccc2c(-c2ccc3c4c(ccnc24)CCO3)c1C(OC(C)C)C(=O)O.
What is the InChIKey of 2-[2-cyano-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-propan-2-yloxyacetic acid?
The InChIKey is YAGZNBZCOFXWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O4/c1-14(2)34-26(27(31)32)22-15(3)12-20-18(5-4-17(13-28)30-20)24(22)19-6-7-21-23-16(9-11-33-21)8-10-29-25(19)23/h4-8,10,12,14,26H,9,11H2,1-3H3,(H,31,32).
What are the key properties of 2-[2-cyano-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-propan-2-yloxyacetic acid?
2-[2-cyano-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-propan-2-yloxyacetic acid has a molecular weight of 453.50 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyano-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-propan-2-yloxyacetic acid is sourced from PubChem (CID 123910327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).