2-[[7-(4-tert-butylphenoxy)-1-ethylisoquinoline-3-carbonyl]amino]-2-[(1S)-cyclohexa-2,4-dien-1-yl]acetic acid

C30H32N2O4 — CID 70339327

IUPAC2-[[7-(4-tert-butylphenoxy)-1-ethylisoquinoline-3-carbonyl]amino]-2-[(1S)-cyclohexa-2,4-dien-1-yl]acetic acid
SMILESCCc1nc(C(=O)NC(C(=O)O)[C@@H]2C=CC=CC2)cc2ccc(Oc3ccc(C(C)(C)C)cc3)cc12
InChIInChI=1S/C30H32N2O4/c1-5-25-24-18-23(36-22-15-12-21(13-16-22)30(2,3)4)14-11-20(24)17-26(31-25)28(33)32-27(29(34)35)19-9-7-6-8-10-19/h6-9,11-19,27H,5,10H2,1-4H3,(H,32,33)(H,34,35)/t19-,27?/m1/s1
InChIKeyUZXNHZPFHLBIHU-FOEZPWHWSA-N
MW484.60 g/mol
LogP6.20
Rot. Bonds7

About 2-[[7-(4-tert-butylphenoxy)-1-ethylisoquinoline-3-carbonyl]amino]-2-[(1S)-cyclohexa-2,4-dien-1-yl]acetic acid

2-[[7-(4-tert-butylphenoxy)-1-ethylisoquinoline-3-carbonyl]amino]-2-[(1S)-cyclohexa-2,4-dien-1-yl]acetic acid (PubChem CID 70339327) has the molecular formula C30H32N2O4 and a molecular weight of 484.60 g/mol. Its IUPAC name is 2-[[7-(4-tert-butylphenoxy)-1-ethylisoquinoline-3-carbonyl]amino]-2-[(1S)-cyclohexa-2,4-dien-1-yl]acetic acid.

Molecular Properties

Compound Name2-[[7-(4-tert-butylphenoxy)-1-ethylisoquinoline-3-carbonyl]amino]-2-[(1S)-cyclohexa-2,4-dien-1-yl]acetic acid
PubChem CID70339327
Molecular FormulaC30H32N2O4
Molecular Weight484.60 g/mol
Exact Mass484.24
IUPAC Name2-[[7-(4-tert-butylphenoxy)-1-ethylisoquinoline-3-carbonyl]amino]-2-[(1S)-cyclohexa-2,4-dien-1-yl]acetic acid
SMILESCCc1nc(C(=O)NC(C(=O)O)[C@@H]2C=CC=CC2)cc2ccc(Oc3ccc(C(C)(C)C)cc3)cc12
InChIInChI=1S/C30H32N2O4/c1-5-25-24-18-23(36-22-15-12-21(13-16-22)30(2,3)4)14-11-20(24)17-26(31-25)28(33)32-27(29(34)35)19-9-7-6-8-10-19/h6-9,11-19,27H,5,10H2,1-4H3,(H,32,33)(H,34,35)/t19-,27?/m1/s1
InChIKeyUZXNHZPFHLBIHU-FOEZPWHWSA-N
XLogP6.20
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-(4-tert-butylphenoxy)-1-ethylisoquinoline-3-carbonyl]amino]-2-[(1S)-cyclohexa-2,4-dien-1-yl]acetic acid?
The IUPAC name of 2-[[7-(4-tert-butylphenoxy)-1-ethylisoquinoline-3-carbonyl]amino]-2-[(1S)-cyclohexa-2,4-dien-1-yl]acetic acid (CID 70339327) is 2-[[7-(4-tert-butylphenoxy)-1-ethylisoquinoline-3-carbonyl]amino]-2-[(1S)-cyclohexa-2,4-dien-1-yl]acetic acid.
What is the SMILES notation for 2-[[7-(4-tert-butylphenoxy)-1-ethylisoquinoline-3-carbonyl]amino]-2-[(1S)-cyclohexa-2,4-dien-1-yl]acetic acid?
The canonical SMILES for 2-[[7-(4-tert-butylphenoxy)-1-ethylisoquinoline-3-carbonyl]amino]-2-[(1S)-cyclohexa-2,4-dien-1-yl]acetic acid is CCc1nc(C(=O)NC(C(=O)O)[C@@H]2C=CC=CC2)cc2ccc(Oc3ccc(C(C)(C)C)cc3)cc12.
What is the InChIKey of 2-[[7-(4-tert-butylphenoxy)-1-ethylisoquinoline-3-carbonyl]amino]-2-[(1S)-cyclohexa-2,4-dien-1-yl]acetic acid?
The InChIKey is UZXNHZPFHLBIHU-FOEZPWHWSA-N. The full InChI is InChI=1S/C30H32N2O4/c1-5-25-24-18-23(36-22-15-12-21(13-16-22)30(2,3)4)14-11-20(24)17-26(31-25)28(33)32-27(29(34)35)19-9-7-6-8-10-19/h6-9,11-19,27H,5,10H2,1-4H3,(H,32,33)(H,34,35)/t19-,27?/m1/s1.
What are the key properties of 2-[[7-(4-tert-butylphenoxy)-1-ethylisoquinoline-3-carbonyl]amino]-2-[(1S)-cyclohexa-2,4-dien-1-yl]acetic acid?
2-[[7-(4-tert-butylphenoxy)-1-ethylisoquinoline-3-carbonyl]amino]-2-[(1S)-cyclohexa-2,4-dien-1-yl]acetic acid has a molecular weight of 484.60 g/mol, XLogP of 6.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(4-tert-butylphenoxy)-1-ethylisoquinoline-3-carbonyl]amino]-2-[(1S)-cyclohexa-2,4-dien-1-yl]acetic acid is sourced from PubChem (CID 70339327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).