4-[(E)-3-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-3-oxoprop-1-enyl]benzoic acid

C34H34N2O3 — CID 59178502

IUPAC4-[(E)-3-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-3-oxoprop-1-enyl]benzoic acid
SMILESC[C@@H](NCC1CN(C(=O)/C=C/c2ccc(C(=O)O)cc2)CCC1c1ccccc1)c1cccc2ccccc12
InChIInChI=1S/C34H34N2O3/c1-24(30-13-7-11-27-10-5-6-12-32(27)30)35-22-29-23-36(21-20-31(29)26-8-3-2-4-9-26)33(37)19-16-25-14-17-28(18-15-25)34(38)39/h2-19,24,29,31,35H,20-23H2,1H3,(H,38,39)/b19-16+/t24-,29?,31?/m1/s1
InChIKeyVPCKAOXQKVLMAZ-XHTZRAPGSA-N
MW518.66 g/mol
LogP6.53
Rot. Bonds8

About 4-[(E)-3-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-3-oxoprop-1-enyl]benzoic acid

4-[(E)-3-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-3-oxoprop-1-enyl]benzoic acid (PubChem CID 59178502) has the molecular formula C34H34N2O3 and a molecular weight of 518.66 g/mol. Its IUPAC name is 4-[(E)-3-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-3-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-3-oxoprop-1-enyl]benzoic acid
PubChem CID59178502
Molecular FormulaC34H34N2O3
Molecular Weight518.66 g/mol
Exact Mass518.26
IUPAC Name4-[(E)-3-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-3-oxoprop-1-enyl]benzoic acid
SMILESC[C@@H](NCC1CN(C(=O)/C=C/c2ccc(C(=O)O)cc2)CCC1c1ccccc1)c1cccc2ccccc12
InChIInChI=1S/C34H34N2O3/c1-24(30-13-7-11-27-10-5-6-12-32(27)30)35-22-29-23-36(21-20-31(29)26-8-3-2-4-9-26)33(37)19-16-25-14-17-28(18-15-25)34(38)39/h2-19,24,29,31,35H,20-23H2,1H3,(H,38,39)/b19-16+/t24-,29?,31?/m1/s1
InChIKeyVPCKAOXQKVLMAZ-XHTZRAPGSA-N
XLogP6.53
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.66
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-3-oxoprop-1-enyl]benzoic acid?
The IUPAC name of 4-[(E)-3-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-3-oxoprop-1-enyl]benzoic acid (CID 59178502) is 4-[(E)-3-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-3-oxoprop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-3-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-3-oxoprop-1-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-3-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-3-oxoprop-1-enyl]benzoic acid is C[C@@H](NCC1CN(C(=O)/C=C/c2ccc(C(=O)O)cc2)CCC1c1ccccc1)c1cccc2ccccc12.
What is the InChIKey of 4-[(E)-3-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-3-oxoprop-1-enyl]benzoic acid?
The InChIKey is VPCKAOXQKVLMAZ-XHTZRAPGSA-N. The full InChI is InChI=1S/C34H34N2O3/c1-24(30-13-7-11-27-10-5-6-12-32(27)30)35-22-29-23-36(21-20-31(29)26-8-3-2-4-9-26)33(37)19-16-25-14-17-28(18-15-25)34(38)39/h2-19,24,29,31,35H,20-23H2,1H3,(H,38,39)/b19-16+/t24-,29?,31?/m1/s1.
What are the key properties of 4-[(E)-3-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-3-oxoprop-1-enyl]benzoic acid?
4-[(E)-3-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 518.66 g/mol, XLogP of 6.53, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 59178502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).