1-amino-4-(3-methoxyanilino)-2-pyrrolidin-1-ylanthracene-9,10-dione

C25H23N3O3 — CID 7693997

IUPAC1-amino-4-(3-methoxyanilino)-2-pyrrolidin-1-ylanthracene-9,10-dione
SMILESCOc1cccc(Nc2cc(N3CCCC3)c(N)c3c2C(=O)c2ccccc2C3=O)c1
InChIInChI=1S/C25H23N3O3/c1-31-16-8-6-7-15(13-16)27-19-14-20(28-11-4-5-12-28)23(26)22-21(19)24(29)17-9-2-3-10-18(17)25(22)30/h2-3,6-10,13-14,27H,4-5,11-12,26H2,1H3
InChIKeyDQUFGEYOPORWIK-UHFFFAOYSA-N
MW413.48 g/mol
LogP4.40
Rot. Bonds4

About 1-amino-4-(3-methoxyanilino)-2-pyrrolidin-1-ylanthracene-9,10-dione

1-amino-4-(3-methoxyanilino)-2-pyrrolidin-1-ylanthracene-9,10-dione (PubChem CID 7693997) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is 1-amino-4-(3-methoxyanilino)-2-pyrrolidin-1-ylanthracene-9,10-dione.

Molecular Properties

Compound Name1-amino-4-(3-methoxyanilino)-2-pyrrolidin-1-ylanthracene-9,10-dione
PubChem CID7693997
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC Name1-amino-4-(3-methoxyanilino)-2-pyrrolidin-1-ylanthracene-9,10-dione
SMILESCOc1cccc(Nc2cc(N3CCCC3)c(N)c3c2C(=O)c2ccccc2C3=O)c1
InChIInChI=1S/C25H23N3O3/c1-31-16-8-6-7-15(13-16)27-19-14-20(28-11-4-5-12-28)23(26)22-21(19)24(29)17-9-2-3-10-18(17)25(22)30/h2-3,6-10,13-14,27H,4-5,11-12,26H2,1H3
InChIKeyDQUFGEYOPORWIK-UHFFFAOYSA-N
XLogP4.40
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-amino-4-anilino-2-(4-methylpiperazin-1-yl)anthracene-9,10-dione
CID 7711277
CID 122446969
CID 122446969
1-amino-9,10-dioxo-4-(3-propan-2-yloxyanilino)anthracene-2-sulfonic acid
CID 56944237
5-amino-1-(cyclohexylamino)-4-(3-methoxyanilino)anthracene-9,10-dione
CID 163637765
1-N,2-N-bis(3-methoxyphenyl)benzene-1,2-diamine
CID 19351985
ethyl 3-[(8-oxo-12-pyrrolidin-1-yl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl)amino]benzoate
CID 3618158
[5-amino-2-(3-methoxyanilino)phenyl]-pyrrolidin-1-ylmethanone
CID 100648504
1-amino-4-anilino-2-methylsulfonylanthracene-9,10-dione
CID 58420795
sodium 1-amino-4-[4-methoxy-3-[(2-oxoazepan-1-yl)methyl]anilino]-9,10-dioxoanthracene-2-sulfonate
CID 23668176
sodium 1-amino-4-anilino-9,10-dioxoanthracene-2-thiolate
CID 102057908
CID 71308378
CID 71308378
[1-amino-4-(3-aminoanilino)-9,10-dioxoanthracen-2-yl] hydrogen sulfate
CID 70131336

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-(3-methoxyanilino)-2-pyrrolidin-1-ylanthracene-9,10-dione?
The IUPAC name of 1-amino-4-(3-methoxyanilino)-2-pyrrolidin-1-ylanthracene-9,10-dione (CID 7693997) is 1-amino-4-(3-methoxyanilino)-2-pyrrolidin-1-ylanthracene-9,10-dione.
What is the SMILES notation for 1-amino-4-(3-methoxyanilino)-2-pyrrolidin-1-ylanthracene-9,10-dione?
The canonical SMILES for 1-amino-4-(3-methoxyanilino)-2-pyrrolidin-1-ylanthracene-9,10-dione is COc1cccc(Nc2cc(N3CCCC3)c(N)c3c2C(=O)c2ccccc2C3=O)c1.
What is the InChIKey of 1-amino-4-(3-methoxyanilino)-2-pyrrolidin-1-ylanthracene-9,10-dione?
The InChIKey is DQUFGEYOPORWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3/c1-31-16-8-6-7-15(13-16)27-19-14-20(28-11-4-5-12-28)23(26)22-21(19)24(29)17-9-2-3-10-18(17)25(22)30/h2-3,6-10,13-14,27H,4-5,11-12,26H2,1H3.
What are the key properties of 1-amino-4-(3-methoxyanilino)-2-pyrrolidin-1-ylanthracene-9,10-dione?
1-amino-4-(3-methoxyanilino)-2-pyrrolidin-1-ylanthracene-9,10-dione has a molecular weight of 413.48 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-(3-methoxyanilino)-2-pyrrolidin-1-ylanthracene-9,10-dione is sourced from PubChem (CID 7693997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).