N-[3-hydroxy-1-(1H-indazol-6-ylamino)-1-oxopropan-2-yl]-9,10-dioxoanthracene-2-carboxamide

C25H18N4O5 — CID 4174611

IUPACN-[3-hydroxy-1-(1H-indazol-6-ylamino)-1-oxopropan-2-yl]-9,10-dioxoanthracene-2-carboxamide
SMILESO=C(NC(CO)C(=O)Nc1ccc2cn[nH]c2c1)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C25H18N4O5/c30-12-21(25(34)27-15-7-5-14-11-26-29-20(14)10-15)28-24(33)13-6-8-18-19(9-13)23(32)17-4-2-1-3-16(17)22(18)31/h1-11,21,30H,12H2,(H,26,29)(H,27,34)(H,28,33)
InChIKeySMSIEVQJEOGFET-UHFFFAOYSA-N
MW454.44 g/mol
LogP2.07
Rot. Bonds5

About N-[3-hydroxy-1-(1H-indazol-6-ylamino)-1-oxopropan-2-yl]-9,10-dioxoanthracene-2-carboxamide

N-[3-hydroxy-1-(1H-indazol-6-ylamino)-1-oxopropan-2-yl]-9,10-dioxoanthracene-2-carboxamide (PubChem CID 4174611) has the molecular formula C25H18N4O5 and a molecular weight of 454.44 g/mol. Its IUPAC name is N-[3-hydroxy-1-(1H-indazol-6-ylamino)-1-oxopropan-2-yl]-9,10-dioxoanthracene-2-carboxamide.

Molecular Properties

Compound NameN-[3-hydroxy-1-(1H-indazol-6-ylamino)-1-oxopropan-2-yl]-9,10-dioxoanthracene-2-carboxamide
PubChem CID4174611
Molecular FormulaC25H18N4O5
Molecular Weight454.44 g/mol
Exact Mass454.13
IUPAC NameN-[3-hydroxy-1-(1H-indazol-6-ylamino)-1-oxopropan-2-yl]-9,10-dioxoanthracene-2-carboxamide
SMILESO=C(NC(CO)C(=O)Nc1ccc2cn[nH]c2c1)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C25H18N4O5/c30-12-21(25(34)27-15-7-5-14-11-26-29-20(14)10-15)28-24(33)13-6-8-18-19(9-13)23(32)17-4-2-1-3-16(17)22(18)31/h1-11,21,30H,12H2,(H,26,29)(H,27,34)(H,28,33)
InChIKeySMSIEVQJEOGFET-UHFFFAOYSA-N
XLogP2.07
TPSA141.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 52.07
H-Bond Donors ≤ 54
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-[3-hydroxy-1-(1H-indazol-6-ylamino)-1-oxopropan-2-yl]-9,10-dioxoanthracene-2-carboxamide?
The IUPAC name of N-[3-hydroxy-1-(1H-indazol-6-ylamino)-1-oxopropan-2-yl]-9,10-dioxoanthracene-2-carboxamide (CID 4174611) is N-[3-hydroxy-1-(1H-indazol-6-ylamino)-1-oxopropan-2-yl]-9,10-dioxoanthracene-2-carboxamide.
What is the SMILES notation for N-[3-hydroxy-1-(1H-indazol-6-ylamino)-1-oxopropan-2-yl]-9,10-dioxoanthracene-2-carboxamide?
The canonical SMILES for N-[3-hydroxy-1-(1H-indazol-6-ylamino)-1-oxopropan-2-yl]-9,10-dioxoanthracene-2-carboxamide is O=C(NC(CO)C(=O)Nc1ccc2cn[nH]c2c1)c1ccc2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of N-[3-hydroxy-1-(1H-indazol-6-ylamino)-1-oxopropan-2-yl]-9,10-dioxoanthracene-2-carboxamide?
The InChIKey is SMSIEVQJEOGFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O5/c30-12-21(25(34)27-15-7-5-14-11-26-29-20(14)10-15)28-24(33)13-6-8-18-19(9-13)23(32)17-4-2-1-3-16(17)22(18)31/h1-11,21,30H,12H2,(H,26,29)(H,27,34)(H,28,33).
What are the key properties of N-[3-hydroxy-1-(1H-indazol-6-ylamino)-1-oxopropan-2-yl]-9,10-dioxoanthracene-2-carboxamide?
N-[3-hydroxy-1-(1H-indazol-6-ylamino)-1-oxopropan-2-yl]-9,10-dioxoanthracene-2-carboxamide has a molecular weight of 454.44 g/mol, XLogP of 2.07, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-hydroxy-1-(1H-indazol-6-ylamino)-1-oxopropan-2-yl]-9,10-dioxoanthracene-2-carboxamide is sourced from PubChem (CID 4174611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).