1-[2-[2-(chloromethyl)pyrrolidin-1-yl]ethylamino]-4-[1-(dimethylamino)ethylamino]-5,8-dihydroxyanthracene-9,10-dione

C25H31ClN4O4 — CID 68832139

IUPAC1-[2-[2-(chloromethyl)pyrrolidin-1-yl]ethylamino]-4-[1-(dimethylamino)ethylamino]-5,8-dihydroxyanthracene-9,10-dione
SMILESCC(Nc1ccc(NCCN2CCCC2CCl)c2c1C(=O)c1c(O)ccc(O)c1C2=O)N(C)C
InChIInChI=1S/C25H31ClN4O4/c1-14(29(2)3)28-17-7-6-16(27-10-12-30-11-4-5-15(30)13-26)20-21(17)25(34)23-19(32)9-8-18(31)22(23)24(20)33/h6-9,14-15,27-28,31-32H,4-5,10-13H2,1-3H3
InChIKeyNVCVAHFHTAHGBC-UHFFFAOYSA-N
MW487.00 g/mol
LogP3.31
Rot. Bonds8

About 1-[2-[2-(chloromethyl)pyrrolidin-1-yl]ethylamino]-4-[1-(dimethylamino)ethylamino]-5,8-dihydroxyanthracene-9,10-dione

1-[2-[2-(chloromethyl)pyrrolidin-1-yl]ethylamino]-4-[1-(dimethylamino)ethylamino]-5,8-dihydroxyanthracene-9,10-dione (PubChem CID 68832139) has the molecular formula C25H31ClN4O4 and a molecular weight of 487.00 g/mol. Its IUPAC name is 1-[2-[2-(chloromethyl)pyrrolidin-1-yl]ethylamino]-4-[1-(dimethylamino)ethylamino]-5,8-dihydroxyanthracene-9,10-dione.

Molecular Properties

Compound Name1-[2-[2-(chloromethyl)pyrrolidin-1-yl]ethylamino]-4-[1-(dimethylamino)ethylamino]-5,8-dihydroxyanthracene-9,10-dione
PubChem CID68832139
Molecular FormulaC25H31ClN4O4
Molecular Weight487.00 g/mol
Exact Mass486.20
IUPAC Name1-[2-[2-(chloromethyl)pyrrolidin-1-yl]ethylamino]-4-[1-(dimethylamino)ethylamino]-5,8-dihydroxyanthracene-9,10-dione
SMILESCC(Nc1ccc(NCCN2CCCC2CCl)c2c1C(=O)c1c(O)ccc(O)c1C2=O)N(C)C
InChIInChI=1S/C25H31ClN4O4/c1-14(29(2)3)28-17-7-6-16(27-10-12-30-11-4-5-15(30)13-26)20-21(17)25(34)23-19(32)9-8-18(31)22(23)24(20)33/h6-9,14-15,27-28,31-32H,4-5,10-13H2,1-3H3
InChIKeyNVCVAHFHTAHGBC-UHFFFAOYSA-N
XLogP3.31
TPSA105.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.00
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(chloromethyl)pyrrolidin-1-yl]ethylamino]-4-[1-(dimethylamino)ethylamino]-5,8-dihydroxyanthracene-9,10-dione?
The IUPAC name of 1-[2-[2-(chloromethyl)pyrrolidin-1-yl]ethylamino]-4-[1-(dimethylamino)ethylamino]-5,8-dihydroxyanthracene-9,10-dione (CID 68832139) is 1-[2-[2-(chloromethyl)pyrrolidin-1-yl]ethylamino]-4-[1-(dimethylamino)ethylamino]-5,8-dihydroxyanthracene-9,10-dione.
What is the SMILES notation for 1-[2-[2-(chloromethyl)pyrrolidin-1-yl]ethylamino]-4-[1-(dimethylamino)ethylamino]-5,8-dihydroxyanthracene-9,10-dione?
The canonical SMILES for 1-[2-[2-(chloromethyl)pyrrolidin-1-yl]ethylamino]-4-[1-(dimethylamino)ethylamino]-5,8-dihydroxyanthracene-9,10-dione is CC(Nc1ccc(NCCN2CCCC2CCl)c2c1C(=O)c1c(O)ccc(O)c1C2=O)N(C)C.
What is the InChIKey of 1-[2-[2-(chloromethyl)pyrrolidin-1-yl]ethylamino]-4-[1-(dimethylamino)ethylamino]-5,8-dihydroxyanthracene-9,10-dione?
The InChIKey is NVCVAHFHTAHGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O4/c1-14(29(2)3)28-17-7-6-16(27-10-12-30-11-4-5-15(30)13-26)20-21(17)25(34)23-19(32)9-8-18(31)22(23)24(20)33/h6-9,14-15,27-28,31-32H,4-5,10-13H2,1-3H3.
What are the key properties of 1-[2-[2-(chloromethyl)pyrrolidin-1-yl]ethylamino]-4-[1-(dimethylamino)ethylamino]-5,8-dihydroxyanthracene-9,10-dione?
1-[2-[2-(chloromethyl)pyrrolidin-1-yl]ethylamino]-4-[1-(dimethylamino)ethylamino]-5,8-dihydroxyanthracene-9,10-dione has a molecular weight of 487.00 g/mol, XLogP of 3.31, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(chloromethyl)pyrrolidin-1-yl]ethylamino]-4-[1-(dimethylamino)ethylamino]-5,8-dihydroxyanthracene-9,10-dione is sourced from PubChem (CID 68832139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).