N-[9,10-dioxo-7-(3-pyrrolidin-1-ylpropanoylamino)anthracen-2-yl]-3-pyrrolidin-1-ylpropanamide

C28H32N4O4 — CID 10719801

IUPACN-[9,10-dioxo-7-(3-pyrrolidin-1-ylpropanoylamino)anthracen-2-yl]-3-pyrrolidin-1-ylpropanamide
SMILESO=C(CCN1CCCC1)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CCN3CCCC3)ccc1C2=O
InChIInChI=1S/C28H32N4O4/c33-25(9-15-31-11-1-2-12-31)29-19-5-7-21-23(17-19)28(36)24-18-20(6-8-22(24)27(21)35)30-26(34)10-16-32-13-3-4-14-32/h5-8,17-18H,1-4,9-16H2,(H,29,33)(H,30,34)
InChIKeyCUZAYOMYKDAXQR-UHFFFAOYSA-N
MW488.59 g/mol
LogP3.31
Rot. Bonds8

About N-[9,10-dioxo-7-(3-pyrrolidin-1-ylpropanoylamino)anthracen-2-yl]-3-pyrrolidin-1-ylpropanamide

N-[9,10-dioxo-7-(3-pyrrolidin-1-ylpropanoylamino)anthracen-2-yl]-3-pyrrolidin-1-ylpropanamide (PubChem CID 10719801) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is N-[9,10-dioxo-7-(3-pyrrolidin-1-ylpropanoylamino)anthracen-2-yl]-3-pyrrolidin-1-ylpropanamide.

Molecular Properties

Compound NameN-[9,10-dioxo-7-(3-pyrrolidin-1-ylpropanoylamino)anthracen-2-yl]-3-pyrrolidin-1-ylpropanamide
PubChem CID10719801
Molecular FormulaC28H32N4O4
Molecular Weight488.59 g/mol
Exact Mass488.24
IUPAC NameN-[9,10-dioxo-7-(3-pyrrolidin-1-ylpropanoylamino)anthracen-2-yl]-3-pyrrolidin-1-ylpropanamide
SMILESO=C(CCN1CCCC1)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CCN3CCCC3)ccc1C2=O
InChIInChI=1S/C28H32N4O4/c33-25(9-15-31-11-1-2-12-31)29-19-5-7-21-23(17-19)28(36)24-18-20(6-8-22(24)27(21)35)30-26(34)10-16-32-13-3-4-14-32/h5-8,17-18H,1-4,9-16H2,(H,29,33)(H,30,34)
InChIKeyCUZAYOMYKDAXQR-UHFFFAOYSA-N
XLogP3.31
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[9,10-dioxo-7-(3-pyrrolidin-1-ylpropanoylamino)anthracen-2-yl]-3-pyrrolidin-1-ylpropanamide?
The IUPAC name of N-[9,10-dioxo-7-(3-pyrrolidin-1-ylpropanoylamino)anthracen-2-yl]-3-pyrrolidin-1-ylpropanamide (CID 10719801) is N-[9,10-dioxo-7-(3-pyrrolidin-1-ylpropanoylamino)anthracen-2-yl]-3-pyrrolidin-1-ylpropanamide.
What is the SMILES notation for N-[9,10-dioxo-7-(3-pyrrolidin-1-ylpropanoylamino)anthracen-2-yl]-3-pyrrolidin-1-ylpropanamide?
The canonical SMILES for N-[9,10-dioxo-7-(3-pyrrolidin-1-ylpropanoylamino)anthracen-2-yl]-3-pyrrolidin-1-ylpropanamide is O=C(CCN1CCCC1)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CCN3CCCC3)ccc1C2=O.
What is the InChIKey of N-[9,10-dioxo-7-(3-pyrrolidin-1-ylpropanoylamino)anthracen-2-yl]-3-pyrrolidin-1-ylpropanamide?
The InChIKey is CUZAYOMYKDAXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O4/c33-25(9-15-31-11-1-2-12-31)29-19-5-7-21-23(17-19)28(36)24-18-20(6-8-22(24)27(21)35)30-26(34)10-16-32-13-3-4-14-32/h5-8,17-18H,1-4,9-16H2,(H,29,33)(H,30,34).
What are the key properties of N-[9,10-dioxo-7-(3-pyrrolidin-1-ylpropanoylamino)anthracen-2-yl]-3-pyrrolidin-1-ylpropanamide?
N-[9,10-dioxo-7-(3-pyrrolidin-1-ylpropanoylamino)anthracen-2-yl]-3-pyrrolidin-1-ylpropanamide has a molecular weight of 488.59 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9,10-dioxo-7-(3-pyrrolidin-1-ylpropanoylamino)anthracen-2-yl]-3-pyrrolidin-1-ylpropanamide is sourced from PubChem (CID 10719801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).