2-[[(2S)-1-hydroxypropan-2-yl]amino]-3-[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1,4-dioxonaphthalen-2-yl]naphthalene-1,4-dione

C26H24N2O6 — CID 134414418

IUPAC2-[[(2S)-1-hydroxypropan-2-yl]amino]-3-[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1,4-dioxonaphthalen-2-yl]naphthalene-1,4-dione
SMILESC[C@@H](CO)NC1=C(C2=C(N[C@@H](C)CO)C(=O)c3ccccc3C2=O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H24N2O6/c1-13(11-29)27-21-19(23(31)15-7-3-5-9-17(15)25(21)33)20-22(28-14(2)12-30)26(34)18-10-6-4-8-16(18)24(20)32/h3-10,13-14,27-30H,11-12H2,1-2H3/t13-,14-/m0/s1
InChIKeyDERJSAMURLZXMA-KBPBESRZSA-N
MW460.49 g/mol
LogP1.59
Rot. Bonds7

About 2-[[(2S)-1-hydroxypropan-2-yl]amino]-3-[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1,4-dioxonaphthalen-2-yl]naphthalene-1,4-dione

2-[[(2S)-1-hydroxypropan-2-yl]amino]-3-[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1,4-dioxonaphthalen-2-yl]naphthalene-1,4-dione (PubChem CID 134414418) has the molecular formula C26H24N2O6 and a molecular weight of 460.49 g/mol. Its IUPAC name is 2-[[(2S)-1-hydroxypropan-2-yl]amino]-3-[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1,4-dioxonaphthalen-2-yl]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-[[(2S)-1-hydroxypropan-2-yl]amino]-3-[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1,4-dioxonaphthalen-2-yl]naphthalene-1,4-dione
PubChem CID134414418
Molecular FormulaC26H24N2O6
Molecular Weight460.49 g/mol
Exact Mass460.16
IUPAC Name2-[[(2S)-1-hydroxypropan-2-yl]amino]-3-[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1,4-dioxonaphthalen-2-yl]naphthalene-1,4-dione
SMILESC[C@@H](CO)NC1=C(C2=C(N[C@@H](C)CO)C(=O)c3ccccc3C2=O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H24N2O6/c1-13(11-29)27-21-19(23(31)15-7-3-5-9-17(15)25(21)33)20-22(28-14(2)12-30)26(34)18-10-6-4-8-16(18)24(20)32/h3-10,13-14,27-30H,11-12H2,1-2H3/t13-,14-/m0/s1
InChIKeyDERJSAMURLZXMA-KBPBESRZSA-N
XLogP1.59
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 2-[[(2S)-1-hydroxypropan-2-yl]amino]-3-[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1,4-dioxonaphthalen-2-yl]naphthalene-1,4-dione?
The IUPAC name of 2-[[(2S)-1-hydroxypropan-2-yl]amino]-3-[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1,4-dioxonaphthalen-2-yl]naphthalene-1,4-dione (CID 134414418) is 2-[[(2S)-1-hydroxypropan-2-yl]amino]-3-[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1,4-dioxonaphthalen-2-yl]naphthalene-1,4-dione.
What is the SMILES notation for 2-[[(2S)-1-hydroxypropan-2-yl]amino]-3-[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1,4-dioxonaphthalen-2-yl]naphthalene-1,4-dione?
The canonical SMILES for 2-[[(2S)-1-hydroxypropan-2-yl]amino]-3-[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1,4-dioxonaphthalen-2-yl]naphthalene-1,4-dione is C[C@@H](CO)NC1=C(C2=C(N[C@@H](C)CO)C(=O)c3ccccc3C2=O)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[[(2S)-1-hydroxypropan-2-yl]amino]-3-[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1,4-dioxonaphthalen-2-yl]naphthalene-1,4-dione?
The InChIKey is DERJSAMURLZXMA-KBPBESRZSA-N. The full InChI is InChI=1S/C26H24N2O6/c1-13(11-29)27-21-19(23(31)15-7-3-5-9-17(15)25(21)33)20-22(28-14(2)12-30)26(34)18-10-6-4-8-16(18)24(20)32/h3-10,13-14,27-30H,11-12H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of 2-[[(2S)-1-hydroxypropan-2-yl]amino]-3-[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1,4-dioxonaphthalen-2-yl]naphthalene-1,4-dione?
2-[[(2S)-1-hydroxypropan-2-yl]amino]-3-[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1,4-dioxonaphthalen-2-yl]naphthalene-1,4-dione has a molecular weight of 460.49 g/mol, XLogP of 1.59, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-hydroxypropan-2-yl]amino]-3-[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1,4-dioxonaphthalen-2-yl]naphthalene-1,4-dione is sourced from PubChem (CID 134414418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).