2-hydroxyethyl (E)-3-[3-chloro-5-[oxane-4-carbonyl-[[1-(6-pyrrolidin-1-yl-3-pyridinyl)piperidin-4-yl]methyl]amino]phenyl]prop-2-enoate

C32H41ClN4O5 — CID 126716290

IUPAC2-hydroxyethyl (E)-3-[3-chloro-5-[oxane-4-carbonyl-[[1-(6-pyrrolidin-1-yl-3-pyridinyl)piperidin-4-yl]methyl]amino]phenyl]prop-2-enoate
SMILESO=C(/C=C/c1cc(Cl)cc(N(CC2CCN(c3ccc(N4CCCC4)nc3)CC2)C(=O)C2CCOCC2)c1)OCCO
InChIInChI=1S/C32H41ClN4O5/c33-27-19-25(3-6-31(39)42-18-15-38)20-29(21-27)37(32(40)26-9-16-41-17-10-26)23-24-7-13-35(14-8-24)28-4-5-30(34-22-28)36-11-1-2-12-36/h3-6,19-22,24,26,38H,1-2,7-18,23H2/b6-3+
InChIKeyOLVWXOSOPTYCMZ-ZZXKWVIFSA-N
MW597.16 g/mol
LogP4.56
Rot. Bonds10

About 2-hydroxyethyl (E)-3-[3-chloro-5-[oxane-4-carbonyl-[[1-(6-pyrrolidin-1-yl-3-pyridinyl)piperidin-4-yl]methyl]amino]phenyl]prop-2-enoate

2-hydroxyethyl (E)-3-[3-chloro-5-[oxane-4-carbonyl-[[1-(6-pyrrolidin-1-yl-3-pyridinyl)piperidin-4-yl]methyl]amino]phenyl]prop-2-enoate (PubChem CID 126716290) has the molecular formula C32H41ClN4O5 and a molecular weight of 597.16 g/mol. Its IUPAC name is 2-hydroxyethyl (E)-3-[3-chloro-5-[oxane-4-carbonyl-[[1-(6-pyrrolidin-1-yl-3-pyridinyl)piperidin-4-yl]methyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Name2-hydroxyethyl (E)-3-[3-chloro-5-[oxane-4-carbonyl-[[1-(6-pyrrolidin-1-yl-3-pyridinyl)piperidin-4-yl]methyl]amino]phenyl]prop-2-enoate
PubChem CID126716290
Molecular FormulaC32H41ClN4O5
Molecular Weight597.16 g/mol
Exact Mass596.28
IUPAC Name2-hydroxyethyl (E)-3-[3-chloro-5-[oxane-4-carbonyl-[[1-(6-pyrrolidin-1-yl-3-pyridinyl)piperidin-4-yl]methyl]amino]phenyl]prop-2-enoate
SMILESO=C(/C=C/c1cc(Cl)cc(N(CC2CCN(c3ccc(N4CCCC4)nc3)CC2)C(=O)C2CCOCC2)c1)OCCO
InChIInChI=1S/C32H41ClN4O5/c33-27-19-25(3-6-31(39)42-18-15-38)20-29(21-27)37(32(40)26-9-16-41-17-10-26)23-24-7-13-35(14-8-24)28-4-5-30(34-22-28)36-11-1-2-12-36/h3-6,19-22,24,26,38H,1-2,7-18,23H2/b6-3+
InChIKeyOLVWXOSOPTYCMZ-ZZXKWVIFSA-N
XLogP4.56
TPSA95.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.16
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 2-hydroxyethyl (E)-3-[3-chloro-5-[oxane-4-carbonyl-[[1-(6-pyrrolidin-1-yl-3-pyridinyl)piperidin-4-yl]methyl]amino]phenyl]prop-2-enoate?
The IUPAC name of 2-hydroxyethyl (E)-3-[3-chloro-5-[oxane-4-carbonyl-[[1-(6-pyrrolidin-1-yl-3-pyridinyl)piperidin-4-yl]methyl]amino]phenyl]prop-2-enoate (CID 126716290) is 2-hydroxyethyl (E)-3-[3-chloro-5-[oxane-4-carbonyl-[[1-(6-pyrrolidin-1-yl-3-pyridinyl)piperidin-4-yl]methyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for 2-hydroxyethyl (E)-3-[3-chloro-5-[oxane-4-carbonyl-[[1-(6-pyrrolidin-1-yl-3-pyridinyl)piperidin-4-yl]methyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for 2-hydroxyethyl (E)-3-[3-chloro-5-[oxane-4-carbonyl-[[1-(6-pyrrolidin-1-yl-3-pyridinyl)piperidin-4-yl]methyl]amino]phenyl]prop-2-enoate is O=C(/C=C/c1cc(Cl)cc(N(CC2CCN(c3ccc(N4CCCC4)nc3)CC2)C(=O)C2CCOCC2)c1)OCCO.
What is the InChIKey of 2-hydroxyethyl (E)-3-[3-chloro-5-[oxane-4-carbonyl-[[1-(6-pyrrolidin-1-yl-3-pyridinyl)piperidin-4-yl]methyl]amino]phenyl]prop-2-enoate?
The InChIKey is OLVWXOSOPTYCMZ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C32H41ClN4O5/c33-27-19-25(3-6-31(39)42-18-15-38)20-29(21-27)37(32(40)26-9-16-41-17-10-26)23-24-7-13-35(14-8-24)28-4-5-30(34-22-28)36-11-1-2-12-36/h3-6,19-22,24,26,38H,1-2,7-18,23H2/b6-3+.
What are the key properties of 2-hydroxyethyl (E)-3-[3-chloro-5-[oxane-4-carbonyl-[[1-(6-pyrrolidin-1-yl-3-pyridinyl)piperidin-4-yl]methyl]amino]phenyl]prop-2-enoate?
2-hydroxyethyl (E)-3-[3-chloro-5-[oxane-4-carbonyl-[[1-(6-pyrrolidin-1-yl-3-pyridinyl)piperidin-4-yl]methyl]amino]phenyl]prop-2-enoate has a molecular weight of 597.16 g/mol, XLogP of 4.56, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl (E)-3-[3-chloro-5-[oxane-4-carbonyl-[[1-(6-pyrrolidin-1-yl-3-pyridinyl)piperidin-4-yl]methyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 126716290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).