1-[(3-chloro-2-hydroxypropyl)amino]-4-[(2-hydroxy-3-morpholin-4-ylpropyl)amino]anthracene-9,10-dione;1-[(2-hydroxy-3-morpholin-4-ylpropyl)amino]-4-(oxiran-2-ylmethylamino)anthracene-9,10-dione

C48H55ClN6O10 — CID 157157425

IUPAC1-[(3-chloro-2-hydroxypropyl)amino]-4-[(2-hydroxy-3-morpholin-4-ylpropyl)amino]anthracene-9,10-dione;1-[(2-hydroxy-3-morpholin-4-ylpropyl)amino]-4-(oxiran-2-ylmethylamino)anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(NCC(O)CN3CCOCC3)ccc(NCC(O)CCl)c21.O=C1c2ccccc2C(=O)c2c(NCC3CO3)ccc(NCC(O)CN3CCOCC3)c21
InChIInChI=1S/C24H28ClN3O5.C24H27N3O5/c25-11-15(29)12-26-19-5-6-20(27-13-16(30)14-28-7-9-33-10-8-28)22-21(19)23(31)17-3-1-2-4-18(17)24(22)32;28-15(13-27-7-9-31-10-8-27)11-25-19-5-6-20(26-12-16-14-32-16)22-21(19)23(29)17-3-1-2-4-18(17)24(22)30/h1-6,15-16,26-27,29-30H,7-14H2;1-6,15-16,25-26,28H,7-14H2
InChIKeyALZABHFLUWMJPF-UHFFFAOYSA-N
MW911.45 g/mol
LogP2.96
Rot. Bonds17

About 1-[(3-chloro-2-hydroxypropyl)amino]-4-[(2-hydroxy-3-morpholin-4-ylpropyl)amino]anthracene-9,10-dione;1-[(2-hydroxy-3-morpholin-4-ylpropyl)amino]-4-(oxiran-2-ylmethylamino)anthracene-9,10-dione

1-[(3-chloro-2-hydroxypropyl)amino]-4-[(2-hydroxy-3-morpholin-4-ylpropyl)amino]anthracene-9,10-dione;1-[(2-hydroxy-3-morpholin-4-ylpropyl)amino]-4-(oxiran-2-ylmethylamino)anthracene-9,10-dione (PubChem CID 157157425) has the molecular formula C48H55ClN6O10 and a molecular weight of 911.45 g/mol. Its IUPAC name is 1-[(3-chloro-2-hydroxypropyl)amino]-4-[(2-hydroxy-3-morpholin-4-ylpropyl)amino]anthracene-9,10-dione;1-[(2-hydroxy-3-morpholin-4-ylpropyl)amino]-4-(oxiran-2-ylmethylamino)anthracene-9,10-dione.

Molecular Properties

Compound Name1-[(3-chloro-2-hydroxypropyl)amino]-4-[(2-hydroxy-3-morpholin-4-ylpropyl)amino]anthracene-9,10-dione;1-[(2-hydroxy-3-morpholin-4-ylpropyl)amino]-4-(oxiran-2-ylmethylamino)anthracene-9,10-dione
PubChem CID157157425
Molecular FormulaC48H55ClN6O10
Molecular Weight911.45 g/mol
Exact Mass910.37
IUPAC Name1-[(3-chloro-2-hydroxypropyl)amino]-4-[(2-hydroxy-3-morpholin-4-ylpropyl)amino]anthracene-9,10-dione;1-[(2-hydroxy-3-morpholin-4-ylpropyl)amino]-4-(oxiran-2-ylmethylamino)anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(NCC(O)CN3CCOCC3)ccc(NCC(O)CCl)c21.O=C1c2ccccc2C(=O)c2c(NCC3CO3)ccc(NCC(O)CN3CCOCC3)c21
InChIInChI=1S/C24H28ClN3O5.C24H27N3O5/c25-11-15(29)12-26-19-5-6-20(27-13-16(30)14-28-7-9-33-10-8-28)22-21(19)23(31)17-3-1-2-4-18(17)24(22)32;28-15(13-27-7-9-31-10-8-27)11-25-19-5-6-20(26-12-16-14-32-16)22-21(19)23(29)17-3-1-2-4-18(17)24(22)30/h1-6,15-16,26-27,29-30H,7-14H2;1-6,15-16,25-26,28H,7-14H2
InChIKeyALZABHFLUWMJPF-UHFFFAOYSA-N
XLogP2.96
TPSA214.56 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500911.45
LogP ≤ 52.96
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-[(3-chloro-2-hydroxypropyl)amino]-4-[(2-hydroxy-3-morpholin-4-ylpropyl)amino]anthracene-9,10-dione;1-[(2-hydroxy-3-morpholin-4-ylpropyl)amino]-4-(oxiran-2-ylmethylamino)anthracene-9,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-2-hydroxypropyl)amino]-4-[(2-hydroxy-3-morpholin-4-ylpropyl)amino]anthracene-9,10-dione;1-[(2-hydroxy-3-morpholin-4-ylpropyl)amino]-4-(oxiran-2-ylmethylamino)anthracene-9,10-dione?
The IUPAC name of 1-[(3-chloro-2-hydroxypropyl)amino]-4-[(2-hydroxy-3-morpholin-4-ylpropyl)amino]anthracene-9,10-dione;1-[(2-hydroxy-3-morpholin-4-ylpropyl)amino]-4-(oxiran-2-ylmethylamino)anthracene-9,10-dione (CID 157157425) is 1-[(3-chloro-2-hydroxypropyl)amino]-4-[(2-hydroxy-3-morpholin-4-ylpropyl)amino]anthracene-9,10-dione;1-[(2-hydroxy-3-morpholin-4-ylpropyl)amino]-4-(oxiran-2-ylmethylamino)anthracene-9,10-dione.
What is the SMILES notation for 1-[(3-chloro-2-hydroxypropyl)amino]-4-[(2-hydroxy-3-morpholin-4-ylpropyl)amino]anthracene-9,10-dione;1-[(2-hydroxy-3-morpholin-4-ylpropyl)amino]-4-(oxiran-2-ylmethylamino)anthracene-9,10-dione?
The canonical SMILES for 1-[(3-chloro-2-hydroxypropyl)amino]-4-[(2-hydroxy-3-morpholin-4-ylpropyl)amino]anthracene-9,10-dione;1-[(2-hydroxy-3-morpholin-4-ylpropyl)amino]-4-(oxiran-2-ylmethylamino)anthracene-9,10-dione is O=C1c2ccccc2C(=O)c2c(NCC(O)CN3CCOCC3)ccc(NCC(O)CCl)c21.O=C1c2ccccc2C(=O)c2c(NCC3CO3)ccc(NCC(O)CN3CCOCC3)c21.
What is the InChIKey of 1-[(3-chloro-2-hydroxypropyl)amino]-4-[(2-hydroxy-3-morpholin-4-ylpropyl)amino]anthracene-9,10-dione;1-[(2-hydroxy-3-morpholin-4-ylpropyl)amino]-4-(oxiran-2-ylmethylamino)anthracene-9,10-dione?
The InChIKey is ALZABHFLUWMJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O5.C24H27N3O5/c25-11-15(29)12-26-19-5-6-20(27-13-16(30)14-28-7-9-33-10-8-28)22-21(19)23(31)17-3-1-2-4-18(17)24(22)32;28-15(13-27-7-9-31-10-8-27)11-25-19-5-6-20(26-12-16-14-32-16)22-21(19)23(29)17-3-1-2-4-18(17)24(22)30/h1-6,15-16,26-27,29-30H,7-14H2;1-6,15-16,25-26,28H,7-14H2.
What are the key properties of 1-[(3-chloro-2-hydroxypropyl)amino]-4-[(2-hydroxy-3-morpholin-4-ylpropyl)amino]anthracene-9,10-dione;1-[(2-hydroxy-3-morpholin-4-ylpropyl)amino]-4-(oxiran-2-ylmethylamino)anthracene-9,10-dione?
1-[(3-chloro-2-hydroxypropyl)amino]-4-[(2-hydroxy-3-morpholin-4-ylpropyl)amino]anthracene-9,10-dione;1-[(2-hydroxy-3-morpholin-4-ylpropyl)amino]-4-(oxiran-2-ylmethylamino)anthracene-9,10-dione has a molecular weight of 911.45 g/mol, XLogP of 2.96, 17 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-2-hydroxypropyl)amino]-4-[(2-hydroxy-3-morpholin-4-ylpropyl)amino]anthracene-9,10-dione;1-[(2-hydroxy-3-morpholin-4-ylpropyl)amino]-4-(oxiran-2-ylmethylamino)anthracene-9,10-dione is sourced from PubChem (CID 157157425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).