1,1,9-trimethyl-7-(2-oxo-4-phenylmethoxy-1-pyridinyl)-3,4-dihydropyrido[3,4-b]indole-2-carboxylic acid

C27H27N3O4 — CID 68658147

IUPAC1,1,9-trimethyl-7-(2-oxo-4-phenylmethoxy-1-pyridinyl)-3,4-dihydropyrido[3,4-b]indole-2-carboxylic acid
SMILESCn1c2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)cc31)CCN(C(=O)O)C2(C)C
InChIInChI=1S/C27H27N3O4/c1-27(2)25-22(12-14-30(27)26(32)33)21-10-9-19(15-23(21)28(25)3)29-13-11-20(16-24(29)31)34-17-18-7-5-4-6-8-18/h4-11,13,15-16H,12,14,17H2,1-3H3,(H,32,33)
InChIKeySFLKTYMHYRWLIA-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.68
Rot. Bonds4

About 1,1,9-trimethyl-7-(2-oxo-4-phenylmethoxy-1-pyridinyl)-3,4-dihydropyrido[3,4-b]indole-2-carboxylic acid

1,1,9-trimethyl-7-(2-oxo-4-phenylmethoxy-1-pyridinyl)-3,4-dihydropyrido[3,4-b]indole-2-carboxylic acid (PubChem CID 68658147) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is 1,1,9-trimethyl-7-(2-oxo-4-phenylmethoxy-1-pyridinyl)-3,4-dihydropyrido[3,4-b]indole-2-carboxylic acid.

Molecular Properties

Compound Name1,1,9-trimethyl-7-(2-oxo-4-phenylmethoxy-1-pyridinyl)-3,4-dihydropyrido[3,4-b]indole-2-carboxylic acid
PubChem CID68658147
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name1,1,9-trimethyl-7-(2-oxo-4-phenylmethoxy-1-pyridinyl)-3,4-dihydropyrido[3,4-b]indole-2-carboxylic acid
SMILESCn1c2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)cc31)CCN(C(=O)O)C2(C)C
InChIInChI=1S/C27H27N3O4/c1-27(2)25-22(12-14-30(27)26(32)33)21-10-9-19(15-23(21)28(25)3)29-13-11-20(16-24(29)31)34-17-18-7-5-4-6-8-18/h4-11,13,15-16H,12,14,17H2,1-3H3,(H,32,33)
InChIKeySFLKTYMHYRWLIA-UHFFFAOYSA-N
XLogP4.68
TPSA76.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1,9-trimethyl-7-(2-oxo-4-phenylmethoxy-1-pyridinyl)-3,4-dihydropyrido[3,4-b]indole-2-carboxylic acid?
The IUPAC name of 1,1,9-trimethyl-7-(2-oxo-4-phenylmethoxy-1-pyridinyl)-3,4-dihydropyrido[3,4-b]indole-2-carboxylic acid (CID 68658147) is 1,1,9-trimethyl-7-(2-oxo-4-phenylmethoxy-1-pyridinyl)-3,4-dihydropyrido[3,4-b]indole-2-carboxylic acid.
What is the SMILES notation for 1,1,9-trimethyl-7-(2-oxo-4-phenylmethoxy-1-pyridinyl)-3,4-dihydropyrido[3,4-b]indole-2-carboxylic acid?
The canonical SMILES for 1,1,9-trimethyl-7-(2-oxo-4-phenylmethoxy-1-pyridinyl)-3,4-dihydropyrido[3,4-b]indole-2-carboxylic acid is Cn1c2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)cc31)CCN(C(=O)O)C2(C)C.
What is the InChIKey of 1,1,9-trimethyl-7-(2-oxo-4-phenylmethoxy-1-pyridinyl)-3,4-dihydropyrido[3,4-b]indole-2-carboxylic acid?
The InChIKey is SFLKTYMHYRWLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-27(2)25-22(12-14-30(27)26(32)33)21-10-9-19(15-23(21)28(25)3)29-13-11-20(16-24(29)31)34-17-18-7-5-4-6-8-18/h4-11,13,15-16H,12,14,17H2,1-3H3,(H,32,33).
What are the key properties of 1,1,9-trimethyl-7-(2-oxo-4-phenylmethoxy-1-pyridinyl)-3,4-dihydropyrido[3,4-b]indole-2-carboxylic acid?
1,1,9-trimethyl-7-(2-oxo-4-phenylmethoxy-1-pyridinyl)-3,4-dihydropyrido[3,4-b]indole-2-carboxylic acid has a molecular weight of 457.53 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,9-trimethyl-7-(2-oxo-4-phenylmethoxy-1-pyridinyl)-3,4-dihydropyrido[3,4-b]indole-2-carboxylic acid is sourced from PubChem (CID 68658147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).