(E)-5-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-propyl-2-pyridinyl]pent-4-en-2-one

C19H29N3O — CID 177041186

IUPAC(E)-5-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-propyl-2-pyridinyl]pent-4-en-2-one
SMILESCCCc1c(N2C[C@@H](C)N[C@@H](C)C2)ccnc1/C=C/CC(C)=O
InChIInChI=1S/C19H29N3O/c1-5-7-17-18(9-6-8-16(4)23)20-11-10-19(17)22-12-14(2)21-15(3)13-22/h6,9-11,14-15,21H,5,7-8,12-13H2,1-4H3/b9-6+/t14-,15+
InChIKeyUURBLQKLDFVJKR-QHLGLPELSA-N
MW315.46 g/mol
LogP3.21
Rot. Bonds6

About (E)-5-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-propyl-2-pyridinyl]pent-4-en-2-one

(E)-5-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-propyl-2-pyridinyl]pent-4-en-2-one (PubChem CID 177041186) has the molecular formula C19H29N3O and a molecular weight of 315.46 g/mol. Its IUPAC name is (E)-5-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-propyl-2-pyridinyl]pent-4-en-2-one.

Molecular Properties

Compound Name(E)-5-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-propyl-2-pyridinyl]pent-4-en-2-one
PubChem CID177041186
Molecular FormulaC19H29N3O
Molecular Weight315.46 g/mol
Exact Mass315.23
IUPAC Name(E)-5-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-propyl-2-pyridinyl]pent-4-en-2-one
SMILESCCCc1c(N2C[C@@H](C)N[C@@H](C)C2)ccnc1/C=C/CC(C)=O
InChIInChI=1S/C19H29N3O/c1-5-7-17-18(9-6-8-16(4)23)20-11-10-19(17)22-12-14(2)21-15(3)13-22/h6,9-11,14-15,21H,5,7-8,12-13H2,1-4H3/b9-6+/t14-,15+
InChIKeyUURBLQKLDFVJKR-QHLGLPELSA-N
XLogP3.21
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (E)-5-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-propyl-2-pyridinyl]pent-4-en-2-one?
The IUPAC name of (E)-5-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-propyl-2-pyridinyl]pent-4-en-2-one (CID 177041186) is (E)-5-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-propyl-2-pyridinyl]pent-4-en-2-one.
What is the SMILES notation for (E)-5-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-propyl-2-pyridinyl]pent-4-en-2-one?
The canonical SMILES for (E)-5-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-propyl-2-pyridinyl]pent-4-en-2-one is CCCc1c(N2C[C@@H](C)N[C@@H](C)C2)ccnc1/C=C/CC(C)=O.
What is the InChIKey of (E)-5-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-propyl-2-pyridinyl]pent-4-en-2-one?
The InChIKey is UURBLQKLDFVJKR-QHLGLPELSA-N. The full InChI is InChI=1S/C19H29N3O/c1-5-7-17-18(9-6-8-16(4)23)20-11-10-19(17)22-12-14(2)21-15(3)13-22/h6,9-11,14-15,21H,5,7-8,12-13H2,1-4H3/b9-6+/t14-,15+.
What are the key properties of (E)-5-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-propyl-2-pyridinyl]pent-4-en-2-one?
(E)-5-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-propyl-2-pyridinyl]pent-4-en-2-one has a molecular weight of 315.46 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-propyl-2-pyridinyl]pent-4-en-2-one is sourced from PubChem (CID 177041186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).