[4-chloro-2-[4-(dihydroxymethyl)-1,5-dimethylpyrrol-2-yl]phenyl]-[3-[2-(dimethylamino)ethyl]-1,4-dihydrophthalazin-2-yl]methanone

C26H31ClN4O3 — CID 170596891

IUPAC[4-chloro-2-[4-(dihydroxymethyl)-1,5-dimethylpyrrol-2-yl]phenyl]-[3-[2-(dimethylamino)ethyl]-1,4-dihydrophthalazin-2-yl]methanone
SMILESCc1c(C(O)O)cc(-c2cc(Cl)ccc2C(=O)N2Cc3ccccc3CN2CCN(C)C)n1C
InChIInChI=1S/C26H31ClN4O3/c1-17-22(26(33)34)14-24(29(17)4)23-13-20(27)9-10-21(23)25(32)31-16-19-8-6-5-7-18(19)15-30(31)12-11-28(2)3/h5-10,13-14,26,33-34H,11-12,15-16H2,1-4H3
InChIKeyJQNXVIQRXWIFIJ-UHFFFAOYSA-N
MW483.01 g/mol
LogP3.57
Rot. Bonds6

About [4-chloro-2-[4-(dihydroxymethyl)-1,5-dimethylpyrrol-2-yl]phenyl]-[3-[2-(dimethylamino)ethyl]-1,4-dihydrophthalazin-2-yl]methanone

[4-chloro-2-[4-(dihydroxymethyl)-1,5-dimethylpyrrol-2-yl]phenyl]-[3-[2-(dimethylamino)ethyl]-1,4-dihydrophthalazin-2-yl]methanone (PubChem CID 170596891) has the molecular formula C26H31ClN4O3 and a molecular weight of 483.01 g/mol. Its IUPAC name is [4-chloro-2-[4-(dihydroxymethyl)-1,5-dimethylpyrrol-2-yl]phenyl]-[3-[2-(dimethylamino)ethyl]-1,4-dihydrophthalazin-2-yl]methanone.

Molecular Properties

Compound Name[4-chloro-2-[4-(dihydroxymethyl)-1,5-dimethylpyrrol-2-yl]phenyl]-[3-[2-(dimethylamino)ethyl]-1,4-dihydrophthalazin-2-yl]methanone
PubChem CID170596891
Molecular FormulaC26H31ClN4O3
Molecular Weight483.01 g/mol
Exact Mass482.21
IUPAC Name[4-chloro-2-[4-(dihydroxymethyl)-1,5-dimethylpyrrol-2-yl]phenyl]-[3-[2-(dimethylamino)ethyl]-1,4-dihydrophthalazin-2-yl]methanone
SMILESCc1c(C(O)O)cc(-c2cc(Cl)ccc2C(=O)N2Cc3ccccc3CN2CCN(C)C)n1C
InChIInChI=1S/C26H31ClN4O3/c1-17-22(26(33)34)14-24(29(17)4)23-13-20(27)9-10-21(23)25(32)31-16-19-8-6-5-7-18(19)15-30(31)12-11-28(2)3/h5-10,13-14,26,33-34H,11-12,15-16H2,1-4H3
InChIKeyJQNXVIQRXWIFIJ-UHFFFAOYSA-N
XLogP3.57
TPSA72.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.01
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[4-(dihydroxymethyl)-1,5-dimethylpyrrol-2-yl]phenyl]-[3-[2-(dimethylamino)ethyl]-1,4-dihydrophthalazin-2-yl]methanone?
The IUPAC name of [4-chloro-2-[4-(dihydroxymethyl)-1,5-dimethylpyrrol-2-yl]phenyl]-[3-[2-(dimethylamino)ethyl]-1,4-dihydrophthalazin-2-yl]methanone (CID 170596891) is [4-chloro-2-[4-(dihydroxymethyl)-1,5-dimethylpyrrol-2-yl]phenyl]-[3-[2-(dimethylamino)ethyl]-1,4-dihydrophthalazin-2-yl]methanone.
What is the SMILES notation for [4-chloro-2-[4-(dihydroxymethyl)-1,5-dimethylpyrrol-2-yl]phenyl]-[3-[2-(dimethylamino)ethyl]-1,4-dihydrophthalazin-2-yl]methanone?
The canonical SMILES for [4-chloro-2-[4-(dihydroxymethyl)-1,5-dimethylpyrrol-2-yl]phenyl]-[3-[2-(dimethylamino)ethyl]-1,4-dihydrophthalazin-2-yl]methanone is Cc1c(C(O)O)cc(-c2cc(Cl)ccc2C(=O)N2Cc3ccccc3CN2CCN(C)C)n1C.
What is the InChIKey of [4-chloro-2-[4-(dihydroxymethyl)-1,5-dimethylpyrrol-2-yl]phenyl]-[3-[2-(dimethylamino)ethyl]-1,4-dihydrophthalazin-2-yl]methanone?
The InChIKey is JQNXVIQRXWIFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O3/c1-17-22(26(33)34)14-24(29(17)4)23-13-20(27)9-10-21(23)25(32)31-16-19-8-6-5-7-18(19)15-30(31)12-11-28(2)3/h5-10,13-14,26,33-34H,11-12,15-16H2,1-4H3.
What are the key properties of [4-chloro-2-[4-(dihydroxymethyl)-1,5-dimethylpyrrol-2-yl]phenyl]-[3-[2-(dimethylamino)ethyl]-1,4-dihydrophthalazin-2-yl]methanone?
[4-chloro-2-[4-(dihydroxymethyl)-1,5-dimethylpyrrol-2-yl]phenyl]-[3-[2-(dimethylamino)ethyl]-1,4-dihydrophthalazin-2-yl]methanone has a molecular weight of 483.01 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[4-(dihydroxymethyl)-1,5-dimethylpyrrol-2-yl]phenyl]-[3-[2-(dimethylamino)ethyl]-1,4-dihydrophthalazin-2-yl]methanone is sourced from PubChem (CID 170596891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).