2-[1-[[2-[(1E,3E)-1,4-diamino-4-(4-ethylpiperazin-1-yl)buta-1,3-dienoxy]-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid

C29H38Cl2N6O3 — CID 174181736

IUPAC2-[1-[[2-[(1E,3E)-1,4-diamino-4-(4-ethylpiperazin-1-yl)buta-1,3-dienoxy]-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
SMILESCCN1CCN(/C(N)=C/C=C(\N)Oc2cc(CN3CCC(CC(=O)O)CC3)cc(-c3cc(Cl)cc(Cl)c3)n2)CC1
InChIInChI=1S/C29H38Cl2N6O3/c1-2-35-9-11-37(12-10-35)26(32)3-4-27(33)40-28-14-21(19-36-7-5-20(6-8-36)15-29(38)39)13-25(34-28)22-16-23(30)18-24(31)17-22/h3-4,13-14,16-18,20H,2,5-12,15,19,32-33H2,1H3,(H,38,39)/b26-3+,27-4+
InChIKeyPCBXOASCTQCBBQ-UGBLGBQVSA-N
MW589.57 g/mol
LogP4.36
Rot. Bonds10

About 2-[1-[[2-[(1E,3E)-1,4-diamino-4-(4-ethylpiperazin-1-yl)buta-1,3-dienoxy]-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid

2-[1-[[2-[(1E,3E)-1,4-diamino-4-(4-ethylpiperazin-1-yl)buta-1,3-dienoxy]-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid (PubChem CID 174181736) has the molecular formula C29H38Cl2N6O3 and a molecular weight of 589.57 g/mol. Its IUPAC name is 2-[1-[[2-[(1E,3E)-1,4-diamino-4-(4-ethylpiperazin-1-yl)buta-1,3-dienoxy]-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[2-[(1E,3E)-1,4-diamino-4-(4-ethylpiperazin-1-yl)buta-1,3-dienoxy]-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
PubChem CID174181736
Molecular FormulaC29H38Cl2N6O3
Molecular Weight589.57 g/mol
Exact Mass588.24
IUPAC Name2-[1-[[2-[(1E,3E)-1,4-diamino-4-(4-ethylpiperazin-1-yl)buta-1,3-dienoxy]-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
SMILESCCN1CCN(/C(N)=C/C=C(\N)Oc2cc(CN3CCC(CC(=O)O)CC3)cc(-c3cc(Cl)cc(Cl)c3)n2)CC1
InChIInChI=1S/C29H38Cl2N6O3/c1-2-35-9-11-37(12-10-35)26(32)3-4-27(33)40-28-14-21(19-36-7-5-20(6-8-36)15-29(38)39)13-25(34-28)22-16-23(30)18-24(31)17-22/h3-4,13-14,16-18,20H,2,5-12,15,19,32-33H2,1H3,(H,38,39)/b26-3+,27-4+
InChIKeyPCBXOASCTQCBBQ-UGBLGBQVSA-N
XLogP4.36
TPSA121.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.57
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-[(1E,3E)-1,4-diamino-4-(4-ethylpiperazin-1-yl)buta-1,3-dienoxy]-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[[2-[(1E,3E)-1,4-diamino-4-(4-ethylpiperazin-1-yl)buta-1,3-dienoxy]-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid (CID 174181736) is 2-[1-[[2-[(1E,3E)-1,4-diamino-4-(4-ethylpiperazin-1-yl)buta-1,3-dienoxy]-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[2-[(1E,3E)-1,4-diamino-4-(4-ethylpiperazin-1-yl)buta-1,3-dienoxy]-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[2-[(1E,3E)-1,4-diamino-4-(4-ethylpiperazin-1-yl)buta-1,3-dienoxy]-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid is CCN1CCN(/C(N)=C/C=C(\N)Oc2cc(CN3CCC(CC(=O)O)CC3)cc(-c3cc(Cl)cc(Cl)c3)n2)CC1.
What is the InChIKey of 2-[1-[[2-[(1E,3E)-1,4-diamino-4-(4-ethylpiperazin-1-yl)buta-1,3-dienoxy]-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid?
The InChIKey is PCBXOASCTQCBBQ-UGBLGBQVSA-N. The full InChI is InChI=1S/C29H38Cl2N6O3/c1-2-35-9-11-37(12-10-35)26(32)3-4-27(33)40-28-14-21(19-36-7-5-20(6-8-36)15-29(38)39)13-25(34-28)22-16-23(30)18-24(31)17-22/h3-4,13-14,16-18,20H,2,5-12,15,19,32-33H2,1H3,(H,38,39)/b26-3+,27-4+.
What are the key properties of 2-[1-[[2-[(1E,3E)-1,4-diamino-4-(4-ethylpiperazin-1-yl)buta-1,3-dienoxy]-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid?
2-[1-[[2-[(1E,3E)-1,4-diamino-4-(4-ethylpiperazin-1-yl)buta-1,3-dienoxy]-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid has a molecular weight of 589.57 g/mol, XLogP of 4.36, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-[(1E,3E)-1,4-diamino-4-(4-ethylpiperazin-1-yl)buta-1,3-dienoxy]-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 174181736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).