1-[[(2S)-3-chloro-2-hydroxypropyl]amino]-4-(3-morpholin-4-ylpropylamino)anthracene-9,10-dione

C24H28ClN3O4 — CID 118498985

IUPAC1-[[(2S)-3-chloro-2-hydroxypropyl]amino]-4-(3-morpholin-4-ylpropylamino)anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(NC[C@H](O)CCl)ccc(NCCCN3CCOCC3)c21
InChIInChI=1S/C24H28ClN3O4/c25-14-16(29)15-27-20-7-6-19(26-8-3-9-28-10-12-32-13-11-28)21-22(20)24(31)18-5-2-1-4-17(18)23(21)30/h1-2,4-7,16,26-27,29H,3,8-15H2/t16-/m1/s1
InChIKeyUELORFQADSGHHG-MRXNPFEDSA-N
MW457.96 g/mol
LogP2.61
Rot. Bonds9

About 1-[[(2S)-3-chloro-2-hydroxypropyl]amino]-4-(3-morpholin-4-ylpropylamino)anthracene-9,10-dione

1-[[(2S)-3-chloro-2-hydroxypropyl]amino]-4-(3-morpholin-4-ylpropylamino)anthracene-9,10-dione (PubChem CID 118498985) has the molecular formula C24H28ClN3O4 and a molecular weight of 457.96 g/mol. Its IUPAC name is 1-[[(2S)-3-chloro-2-hydroxypropyl]amino]-4-(3-morpholin-4-ylpropylamino)anthracene-9,10-dione.

Molecular Properties

Compound Name1-[[(2S)-3-chloro-2-hydroxypropyl]amino]-4-(3-morpholin-4-ylpropylamino)anthracene-9,10-dione
PubChem CID118498985
Molecular FormulaC24H28ClN3O4
Molecular Weight457.96 g/mol
Exact Mass457.18
IUPAC Name1-[[(2S)-3-chloro-2-hydroxypropyl]amino]-4-(3-morpholin-4-ylpropylamino)anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(NC[C@H](O)CCl)ccc(NCCCN3CCOCC3)c21
InChIInChI=1S/C24H28ClN3O4/c25-14-16(29)15-27-20-7-6-19(26-8-3-9-28-10-12-32-13-11-28)21-22(20)24(31)18-5-2-1-4-17(18)23(21)30/h1-2,4-7,16,26-27,29H,3,8-15H2/t16-/m1/s1
InChIKeyUELORFQADSGHHG-MRXNPFEDSA-N
XLogP2.61
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.96
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
ethane;1-fluoro-4-(3-morpholin-4-ylpropylamino)anthracene-9,10-dione
CID 144958240
1-(2-morpholin-4-ylethylamino)anthracene-9,10-dione
CID 3959118
1-[3-[3-[3-[3-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]imidazolidin-1-yl]propyl]imidazolidin-1-yl]propylamino]anthracene-9,10-dione
CID 20579889
N-(3-morpholin-4-ylpropyl)-9-oxofluorene-4-carboxamide
CID 2818270
1-[[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]amino]-4-[[(2S)-oxiran-2-yl]methylamino]anthracene-9,10-dione
CID 118499589
1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(3-morpholin-4-ylpropyl)urea
CID 108889443
1,4-diamino-5-(2-morpholin-4-ylethylamino)anthracene-9,10-dione
CID 135182847
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)urea
CID 108874905
1-[3-[(2-chloro-1-hydroxyethyl)amino]propylamino]-4-(methylamino)anthracene-9,10-dione
CID 166725648
1-[(3-chloro-2-hydroxypropyl)amino]-2-methylanthracene-9,10-dione
CID 168640682
1-(2-chloroanilino)-3-morpholin-4-ylpropan-2-ol
CID 60898557

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-3-chloro-2-hydroxypropyl]amino]-4-(3-morpholin-4-ylpropylamino)anthracene-9,10-dione?
The IUPAC name of 1-[[(2S)-3-chloro-2-hydroxypropyl]amino]-4-(3-morpholin-4-ylpropylamino)anthracene-9,10-dione (CID 118498985) is 1-[[(2S)-3-chloro-2-hydroxypropyl]amino]-4-(3-morpholin-4-ylpropylamino)anthracene-9,10-dione.
What is the SMILES notation for 1-[[(2S)-3-chloro-2-hydroxypropyl]amino]-4-(3-morpholin-4-ylpropylamino)anthracene-9,10-dione?
The canonical SMILES for 1-[[(2S)-3-chloro-2-hydroxypropyl]amino]-4-(3-morpholin-4-ylpropylamino)anthracene-9,10-dione is O=C1c2ccccc2C(=O)c2c(NC[C@H](O)CCl)ccc(NCCCN3CCOCC3)c21.
What is the InChIKey of 1-[[(2S)-3-chloro-2-hydroxypropyl]amino]-4-(3-morpholin-4-ylpropylamino)anthracene-9,10-dione?
The InChIKey is UELORFQADSGHHG-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H28ClN3O4/c25-14-16(29)15-27-20-7-6-19(26-8-3-9-28-10-12-32-13-11-28)21-22(20)24(31)18-5-2-1-4-17(18)23(21)30/h1-2,4-7,16,26-27,29H,3,8-15H2/t16-/m1/s1.
What are the key properties of 1-[[(2S)-3-chloro-2-hydroxypropyl]amino]-4-(3-morpholin-4-ylpropylamino)anthracene-9,10-dione?
1-[[(2S)-3-chloro-2-hydroxypropyl]amino]-4-(3-morpholin-4-ylpropylamino)anthracene-9,10-dione has a molecular weight of 457.96 g/mol, XLogP of 2.61, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-3-chloro-2-hydroxypropyl]amino]-4-(3-morpholin-4-ylpropylamino)anthracene-9,10-dione is sourced from PubChem (CID 118498985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).