2-[2-[[(E)-3-(6-methyl-3-pyridinyl)-6-naphthalen-2-ylhex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-2-oxoethyl]butanedioic acid

C39H38N2O5 — CID 18705306

IUPAC2-[2-[[(E)-3-(6-methyl-3-pyridinyl)-6-naphthalen-2-ylhex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-2-oxoethyl]butanedioic acid
SMILESCc1ccc(C(C/C=C/c2ccc3ccccc3c2)C(C)N(Cc2ccc3ccccc3c2)C(=O)CC(CC(=O)O)C(=O)O)cn1
InChIInChI=1S/C39H38N2O5/c1-26-14-17-34(24-40-26)36(13-7-8-28-15-18-30-9-3-5-11-32(30)20-28)27(2)41(37(42)22-35(39(45)46)23-38(43)44)25-29-16-19-31-10-4-6-12-33(31)21-29/h3-12,14-21,24,27,35-36H,13,22-23,25H2,1-2H3,(H,43,44)(H,45,46)/b8-7+
InChIKeySYNRKQWPRFAZEG-BQYQJAHWSA-N
MW614.74 g/mol
LogP7.87
Rot. Bonds13

About 2-[2-[[(E)-3-(6-methyl-3-pyridinyl)-6-naphthalen-2-ylhex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-2-oxoethyl]butanedioic acid

2-[2-[[(E)-3-(6-methyl-3-pyridinyl)-6-naphthalen-2-ylhex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-2-oxoethyl]butanedioic acid (PubChem CID 18705306) has the molecular formula C39H38N2O5 and a molecular weight of 614.74 g/mol. Its IUPAC name is 2-[2-[[(E)-3-(6-methyl-3-pyridinyl)-6-naphthalen-2-ylhex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-2-oxoethyl]butanedioic acid.

Molecular Properties

Compound Name2-[2-[[(E)-3-(6-methyl-3-pyridinyl)-6-naphthalen-2-ylhex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-2-oxoethyl]butanedioic acid
PubChem CID18705306
Molecular FormulaC39H38N2O5
Molecular Weight614.74 g/mol
Exact Mass614.28
IUPAC Name2-[2-[[(E)-3-(6-methyl-3-pyridinyl)-6-naphthalen-2-ylhex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-2-oxoethyl]butanedioic acid
SMILESCc1ccc(C(C/C=C/c2ccc3ccccc3c2)C(C)N(Cc2ccc3ccccc3c2)C(=O)CC(CC(=O)O)C(=O)O)cn1
InChIInChI=1S/C39H38N2O5/c1-26-14-17-34(24-40-26)36(13-7-8-28-15-18-30-9-3-5-11-32(30)20-28)27(2)41(37(42)22-35(39(45)46)23-38(43)44)25-29-16-19-31-10-4-6-12-33(31)21-29/h3-12,14-21,24,27,35-36H,13,22-23,25H2,1-2H3,(H,43,44)(H,45,46)/b8-7+
InChIKeySYNRKQWPRFAZEG-BQYQJAHWSA-N
XLogP7.87
TPSA107.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.74
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(E)-3-(6-methyl-3-pyridinyl)-6-naphthalen-2-ylhex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-2-oxoethyl]butanedioic acid?
The IUPAC name of 2-[2-[[(E)-3-(6-methyl-3-pyridinyl)-6-naphthalen-2-ylhex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-2-oxoethyl]butanedioic acid (CID 18705306) is 2-[2-[[(E)-3-(6-methyl-3-pyridinyl)-6-naphthalen-2-ylhex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-2-oxoethyl]butanedioic acid.
What is the SMILES notation for 2-[2-[[(E)-3-(6-methyl-3-pyridinyl)-6-naphthalen-2-ylhex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-2-oxoethyl]butanedioic acid?
The canonical SMILES for 2-[2-[[(E)-3-(6-methyl-3-pyridinyl)-6-naphthalen-2-ylhex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-2-oxoethyl]butanedioic acid is Cc1ccc(C(C/C=C/c2ccc3ccccc3c2)C(C)N(Cc2ccc3ccccc3c2)C(=O)CC(CC(=O)O)C(=O)O)cn1.
What is the InChIKey of 2-[2-[[(E)-3-(6-methyl-3-pyridinyl)-6-naphthalen-2-ylhex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-2-oxoethyl]butanedioic acid?
The InChIKey is SYNRKQWPRFAZEG-BQYQJAHWSA-N. The full InChI is InChI=1S/C39H38N2O5/c1-26-14-17-34(24-40-26)36(13-7-8-28-15-18-30-9-3-5-11-32(30)20-28)27(2)41(37(42)22-35(39(45)46)23-38(43)44)25-29-16-19-31-10-4-6-12-33(31)21-29/h3-12,14-21,24,27,35-36H,13,22-23,25H2,1-2H3,(H,43,44)(H,45,46)/b8-7+.
What are the key properties of 2-[2-[[(E)-3-(6-methyl-3-pyridinyl)-6-naphthalen-2-ylhex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-2-oxoethyl]butanedioic acid?
2-[2-[[(E)-3-(6-methyl-3-pyridinyl)-6-naphthalen-2-ylhex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-2-oxoethyl]butanedioic acid has a molecular weight of 614.74 g/mol, XLogP of 7.87, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(E)-3-(6-methyl-3-pyridinyl)-6-naphthalen-2-ylhex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-2-oxoethyl]butanedioic acid is sourced from PubChem (CID 18705306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).