1-[4-chloro-3-[(6-piperazin-1-yl-3-pyridinyl)oxymethyl]phenyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one

C29H34ClN7O3 — CID 155050429

IUPAC1-[4-chloro-3-[(6-piperazin-1-yl-3-pyridinyl)oxymethyl]phenyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one
SMILESO=C1C(N2CCN(c3ccc(O)cn3)CC2)CCN1c1ccc(Cl)c(COc2ccc(N3CCNCC3)nc2)c1
InChIInChI=1S/C29H34ClN7O3/c30-25-4-1-22(17-21(25)20-40-24-3-6-28(33-19-24)35-11-8-31-9-12-35)37-10-7-26(29(37)39)34-13-15-36(16-14-34)27-5-2-23(38)18-32-27/h1-6,17-19,26,31,38H,7-16,20H2
InChIKeySPPIMZMCSKCKCI-UHFFFAOYSA-N
MW564.09 g/mol
LogP2.75
Rot. Bonds7

About 1-[4-chloro-3-[(6-piperazin-1-yl-3-pyridinyl)oxymethyl]phenyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one

1-[4-chloro-3-[(6-piperazin-1-yl-3-pyridinyl)oxymethyl]phenyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one (PubChem CID 155050429) has the molecular formula C29H34ClN7O3 and a molecular weight of 564.09 g/mol. Its IUPAC name is 1-[4-chloro-3-[(6-piperazin-1-yl-3-pyridinyl)oxymethyl]phenyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-chloro-3-[(6-piperazin-1-yl-3-pyridinyl)oxymethyl]phenyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one
PubChem CID155050429
Molecular FormulaC29H34ClN7O3
Molecular Weight564.09 g/mol
Exact Mass563.24
IUPAC Name1-[4-chloro-3-[(6-piperazin-1-yl-3-pyridinyl)oxymethyl]phenyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one
SMILESO=C1C(N2CCN(c3ccc(O)cn3)CC2)CCN1c1ccc(Cl)c(COc2ccc(N3CCNCC3)nc2)c1
InChIInChI=1S/C29H34ClN7O3/c30-25-4-1-22(17-21(25)20-40-24-3-6-28(33-19-24)35-11-8-31-9-12-35)37-10-7-26(29(37)39)34-13-15-36(16-14-34)27-5-2-23(38)18-32-27/h1-6,17-19,26,31,38H,7-16,20H2
InChIKeySPPIMZMCSKCKCI-UHFFFAOYSA-N
XLogP2.75
TPSA97.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.09
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-[(6-piperazin-1-yl-3-pyridinyl)oxymethyl]phenyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one?
The IUPAC name of 1-[4-chloro-3-[(6-piperazin-1-yl-3-pyridinyl)oxymethyl]phenyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one (CID 155050429) is 1-[4-chloro-3-[(6-piperazin-1-yl-3-pyridinyl)oxymethyl]phenyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-chloro-3-[(6-piperazin-1-yl-3-pyridinyl)oxymethyl]phenyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-chloro-3-[(6-piperazin-1-yl-3-pyridinyl)oxymethyl]phenyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one is O=C1C(N2CCN(c3ccc(O)cn3)CC2)CCN1c1ccc(Cl)c(COc2ccc(N3CCNCC3)nc2)c1.
What is the InChIKey of 1-[4-chloro-3-[(6-piperazin-1-yl-3-pyridinyl)oxymethyl]phenyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one?
The InChIKey is SPPIMZMCSKCKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN7O3/c30-25-4-1-22(17-21(25)20-40-24-3-6-28(33-19-24)35-11-8-31-9-12-35)37-10-7-26(29(37)39)34-13-15-36(16-14-34)27-5-2-23(38)18-32-27/h1-6,17-19,26,31,38H,7-16,20H2.
What are the key properties of 1-[4-chloro-3-[(6-piperazin-1-yl-3-pyridinyl)oxymethyl]phenyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one?
1-[4-chloro-3-[(6-piperazin-1-yl-3-pyridinyl)oxymethyl]phenyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one has a molecular weight of 564.09 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-[(6-piperazin-1-yl-3-pyridinyl)oxymethyl]phenyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 155050429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).