(E)-3-[6-[oxane-4-carbonyl-[[1-(3-pyrrolidin-1-ylphenyl)piperidin-4-yl]methyl]amino]pyrazin-2-yl]prop-2-enoic acid

C29H37N5O4 — CID 135316234

IUPAC(E)-3-[6-[oxane-4-carbonyl-[[1-(3-pyrrolidin-1-ylphenyl)piperidin-4-yl]methyl]amino]pyrazin-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cncc(N(CC2CCN(c3cccc(N4CCCC4)c3)CC2)C(=O)C2CCOCC2)n1
InChIInChI=1S/C29H37N5O4/c35-28(36)7-6-24-19-30-20-27(31-24)34(29(37)23-10-16-38-17-11-23)21-22-8-14-33(15-9-22)26-5-3-4-25(18-26)32-12-1-2-13-32/h3-7,18-20,22-23H,1-2,8-17,21H2,(H,35,36)/b7-6+
InChIKeyPVIMLXBPJWRBMW-VOTSOKGWSA-N
MW519.65 g/mol
LogP3.85
Rot. Bonds8

About (E)-3-[6-[oxane-4-carbonyl-[[1-(3-pyrrolidin-1-ylphenyl)piperidin-4-yl]methyl]amino]pyrazin-2-yl]prop-2-enoic acid

(E)-3-[6-[oxane-4-carbonyl-[[1-(3-pyrrolidin-1-ylphenyl)piperidin-4-yl]methyl]amino]pyrazin-2-yl]prop-2-enoic acid (PubChem CID 135316234) has the molecular formula C29H37N5O4 and a molecular weight of 519.65 g/mol. Its IUPAC name is (E)-3-[6-[oxane-4-carbonyl-[[1-(3-pyrrolidin-1-ylphenyl)piperidin-4-yl]methyl]amino]pyrazin-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-[oxane-4-carbonyl-[[1-(3-pyrrolidin-1-ylphenyl)piperidin-4-yl]methyl]amino]pyrazin-2-yl]prop-2-enoic acid
PubChem CID135316234
Molecular FormulaC29H37N5O4
Molecular Weight519.65 g/mol
Exact Mass519.28
IUPAC Name(E)-3-[6-[oxane-4-carbonyl-[[1-(3-pyrrolidin-1-ylphenyl)piperidin-4-yl]methyl]amino]pyrazin-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cncc(N(CC2CCN(c3cccc(N4CCCC4)c3)CC2)C(=O)C2CCOCC2)n1
InChIInChI=1S/C29H37N5O4/c35-28(36)7-6-24-19-30-20-27(31-24)34(29(37)23-10-16-38-17-11-23)21-22-8-14-33(15-9-22)26-5-3-4-25(18-26)32-12-1-2-13-32/h3-7,18-20,22-23H,1-2,8-17,21H2,(H,35,36)/b7-6+
InChIKeyPVIMLXBPJWRBMW-VOTSOKGWSA-N
XLogP3.85
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.65
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (E)-3-[6-[oxane-4-carbonyl-[[1-(3-pyrrolidin-1-ylphenyl)piperidin-4-yl]methyl]amino]pyrazin-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-[oxane-4-carbonyl-[[1-(3-pyrrolidin-1-ylphenyl)piperidin-4-yl]methyl]amino]pyrazin-2-yl]prop-2-enoic acid (CID 135316234) is (E)-3-[6-[oxane-4-carbonyl-[[1-(3-pyrrolidin-1-ylphenyl)piperidin-4-yl]methyl]amino]pyrazin-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-[oxane-4-carbonyl-[[1-(3-pyrrolidin-1-ylphenyl)piperidin-4-yl]methyl]amino]pyrazin-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-[oxane-4-carbonyl-[[1-(3-pyrrolidin-1-ylphenyl)piperidin-4-yl]methyl]amino]pyrazin-2-yl]prop-2-enoic acid is O=C(O)/C=C/c1cncc(N(CC2CCN(c3cccc(N4CCCC4)c3)CC2)C(=O)C2CCOCC2)n1.
What is the InChIKey of (E)-3-[6-[oxane-4-carbonyl-[[1-(3-pyrrolidin-1-ylphenyl)piperidin-4-yl]methyl]amino]pyrazin-2-yl]prop-2-enoic acid?
The InChIKey is PVIMLXBPJWRBMW-VOTSOKGWSA-N. The full InChI is InChI=1S/C29H37N5O4/c35-28(36)7-6-24-19-30-20-27(31-24)34(29(37)23-10-16-38-17-11-23)21-22-8-14-33(15-9-22)26-5-3-4-25(18-26)32-12-1-2-13-32/h3-7,18-20,22-23H,1-2,8-17,21H2,(H,35,36)/b7-6+.
What are the key properties of (E)-3-[6-[oxane-4-carbonyl-[[1-(3-pyrrolidin-1-ylphenyl)piperidin-4-yl]methyl]amino]pyrazin-2-yl]prop-2-enoic acid?
(E)-3-[6-[oxane-4-carbonyl-[[1-(3-pyrrolidin-1-ylphenyl)piperidin-4-yl]methyl]amino]pyrazin-2-yl]prop-2-enoic acid has a molecular weight of 519.65 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[oxane-4-carbonyl-[[1-(3-pyrrolidin-1-ylphenyl)piperidin-4-yl]methyl]amino]pyrazin-2-yl]prop-2-enoic acid is sourced from PubChem (CID 135316234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).