6-chloro-2-methyl-4-[4-(4-propyl-3-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one;ethane

C24H30ClN5O2 — CID 171630546

IUPAC6-chloro-2-methyl-4-[4-(4-propyl-3-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one;ethane
SMILESCC.CCCc1ccncc1N1CCN(C(=O)c2nn(C)c(=O)c3ccc(Cl)cc23)CC1
InChIInChI=1S/C22H24ClN5O2.C2H6/c1-3-4-15-7-8-24-14-19(15)27-9-11-28(12-10-27)22(30)20-18-13-16(23)5-6-17(18)21(29)26(2)25-20;1-2/h5-8,13-14H,3-4,9-12H2,1-2H3;1-2H3
InChIKeyRVXYDFRRIFNXOK-UHFFFAOYSA-N
MW455.99 g/mol
LogP3.92
Rot. Bonds4

About 6-chloro-2-methyl-4-[4-(4-propyl-3-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one;ethane

6-chloro-2-methyl-4-[4-(4-propyl-3-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one;ethane (PubChem CID 171630546) has the molecular formula C24H30ClN5O2 and a molecular weight of 455.99 g/mol. Its IUPAC name is 6-chloro-2-methyl-4-[4-(4-propyl-3-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one;ethane.

Molecular Properties

Compound Name6-chloro-2-methyl-4-[4-(4-propyl-3-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one;ethane
PubChem CID171630546
Molecular FormulaC24H30ClN5O2
Molecular Weight455.99 g/mol
Exact Mass455.21
IUPAC Name6-chloro-2-methyl-4-[4-(4-propyl-3-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one;ethane
SMILESCC.CCCc1ccncc1N1CCN(C(=O)c2nn(C)c(=O)c3ccc(Cl)cc23)CC1
InChIInChI=1S/C22H24ClN5O2.C2H6/c1-3-4-15-7-8-24-14-19(15)27-9-11-28(12-10-27)22(30)20-18-13-16(23)5-6-17(18)21(29)26(2)25-20;1-2/h5-8,13-14H,3-4,9-12H2,1-2H3;1-2H3
InChIKeyRVXYDFRRIFNXOK-UHFFFAOYSA-N
XLogP3.92
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.99
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-methyl-4-[4-(4-propyl-3-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one;ethane?
The IUPAC name of 6-chloro-2-methyl-4-[4-(4-propyl-3-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one;ethane (CID 171630546) is 6-chloro-2-methyl-4-[4-(4-propyl-3-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one;ethane.
What is the SMILES notation for 6-chloro-2-methyl-4-[4-(4-propyl-3-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one;ethane?
The canonical SMILES for 6-chloro-2-methyl-4-[4-(4-propyl-3-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one;ethane is CC.CCCc1ccncc1N1CCN(C(=O)c2nn(C)c(=O)c3ccc(Cl)cc23)CC1.
What is the InChIKey of 6-chloro-2-methyl-4-[4-(4-propyl-3-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one;ethane?
The InChIKey is RVXYDFRRIFNXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O2.C2H6/c1-3-4-15-7-8-24-14-19(15)27-9-11-28(12-10-27)22(30)20-18-13-16(23)5-6-17(18)21(29)26(2)25-20;1-2/h5-8,13-14H,3-4,9-12H2,1-2H3;1-2H3.
What are the key properties of 6-chloro-2-methyl-4-[4-(4-propyl-3-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one;ethane?
6-chloro-2-methyl-4-[4-(4-propyl-3-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one;ethane has a molecular weight of 455.99 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methyl-4-[4-(4-propyl-3-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one;ethane is sourced from PubChem (CID 171630546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).