1-[4-[6-[[5-[4-(oxolane-3-carbonyl)piperazin-1-yl]-3-pyridinyl]amino]-3-pyridinyl]phenyl]pyrrolidin-2-one

C29H32N6O3 — CID 155225814

IUPAC1-[4-[6-[[5-[4-(oxolane-3-carbonyl)piperazin-1-yl]-3-pyridinyl]amino]-3-pyridinyl]phenyl]pyrrolidin-2-one
SMILESO=C(C1CCOC1)N1CCN(c2cncc(Nc3ccc(-c4ccc(N5CCCC5=O)cc4)cn3)c2)CC1
InChIInChI=1S/C29H32N6O3/c36-28-2-1-10-35(28)25-6-3-21(4-7-25)22-5-8-27(31-17-22)32-24-16-26(19-30-18-24)33-11-13-34(14-12-33)29(37)23-9-15-38-20-23/h3-8,16-19,23H,1-2,9-15,20H2,(H,31,32)
InChIKeyQVKYWUYIYSQOBS-UHFFFAOYSA-N
MW512.61 g/mol
LogP3.70
Rot. Bonds6

About 1-[4-[6-[[5-[4-(oxolane-3-carbonyl)piperazin-1-yl]-3-pyridinyl]amino]-3-pyridinyl]phenyl]pyrrolidin-2-one

1-[4-[6-[[5-[4-(oxolane-3-carbonyl)piperazin-1-yl]-3-pyridinyl]amino]-3-pyridinyl]phenyl]pyrrolidin-2-one (PubChem CID 155225814) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is 1-[4-[6-[[5-[4-(oxolane-3-carbonyl)piperazin-1-yl]-3-pyridinyl]amino]-3-pyridinyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[6-[[5-[4-(oxolane-3-carbonyl)piperazin-1-yl]-3-pyridinyl]amino]-3-pyridinyl]phenyl]pyrrolidin-2-one
PubChem CID155225814
Molecular FormulaC29H32N6O3
Molecular Weight512.61 g/mol
Exact Mass512.25
IUPAC Name1-[4-[6-[[5-[4-(oxolane-3-carbonyl)piperazin-1-yl]-3-pyridinyl]amino]-3-pyridinyl]phenyl]pyrrolidin-2-one
SMILESO=C(C1CCOC1)N1CCN(c2cncc(Nc3ccc(-c4ccc(N5CCCC5=O)cc4)cn3)c2)CC1
InChIInChI=1S/C29H32N6O3/c36-28-2-1-10-35(28)25-6-3-21(4-7-25)22-5-8-27(31-17-22)32-24-16-26(19-30-18-24)33-11-13-34(14-12-33)29(37)23-9-15-38-20-23/h3-8,16-19,23H,1-2,9-15,20H2,(H,31,32)
InChIKeyQVKYWUYIYSQOBS-UHFFFAOYSA-N
XLogP3.70
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[[5-[4-(oxolane-3-carbonyl)piperazin-1-yl]-3-pyridinyl]amino]-3-pyridinyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[6-[[5-[4-(oxolane-3-carbonyl)piperazin-1-yl]-3-pyridinyl]amino]-3-pyridinyl]phenyl]pyrrolidin-2-one (CID 155225814) is 1-[4-[6-[[5-[4-(oxolane-3-carbonyl)piperazin-1-yl]-3-pyridinyl]amino]-3-pyridinyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[6-[[5-[4-(oxolane-3-carbonyl)piperazin-1-yl]-3-pyridinyl]amino]-3-pyridinyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[6-[[5-[4-(oxolane-3-carbonyl)piperazin-1-yl]-3-pyridinyl]amino]-3-pyridinyl]phenyl]pyrrolidin-2-one is O=C(C1CCOC1)N1CCN(c2cncc(Nc3ccc(-c4ccc(N5CCCC5=O)cc4)cn3)c2)CC1.
What is the InChIKey of 1-[4-[6-[[5-[4-(oxolane-3-carbonyl)piperazin-1-yl]-3-pyridinyl]amino]-3-pyridinyl]phenyl]pyrrolidin-2-one?
The InChIKey is QVKYWUYIYSQOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3/c36-28-2-1-10-35(28)25-6-3-21(4-7-25)22-5-8-27(31-17-22)32-24-16-26(19-30-18-24)33-11-13-34(14-12-33)29(37)23-9-15-38-20-23/h3-8,16-19,23H,1-2,9-15,20H2,(H,31,32).
What are the key properties of 1-[4-[6-[[5-[4-(oxolane-3-carbonyl)piperazin-1-yl]-3-pyridinyl]amino]-3-pyridinyl]phenyl]pyrrolidin-2-one?
1-[4-[6-[[5-[4-(oxolane-3-carbonyl)piperazin-1-yl]-3-pyridinyl]amino]-3-pyridinyl]phenyl]pyrrolidin-2-one has a molecular weight of 512.61 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[[5-[4-(oxolane-3-carbonyl)piperazin-1-yl]-3-pyridinyl]amino]-3-pyridinyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 155225814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).