N-[(2R)-3-(3,4-dichlorophenyl)-1-[2-(1H-imidazol-5-yl)ethylamino]-1-oxopropan-2-yl]-9H-xanthene-9-carboxamide

C28H24Cl2N4O3 — CID 10324854

IUPACN-[(2R)-3-(3,4-dichlorophenyl)-1-[2-(1H-imidazol-5-yl)ethylamino]-1-oxopropan-2-yl]-9H-xanthene-9-carboxamide
SMILESO=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)NCCc1cnc[nH]1)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C28H24Cl2N4O3/c29-21-10-9-17(13-22(21)30)14-23(27(35)32-12-11-18-15-31-16-33-18)34-28(36)26-19-5-1-3-7-24(19)37-25-8-4-2-6-20(25)26/h1-10,13,15-16,23,26H,11-12,14H2,(H,31,33)(H,32,35)(H,34,36)/t23-/m1/s1
InChIKeyGOYDJMAPJITTBZ-HSZRJFAPSA-N
MW535.43 g/mol
LogP5.04
Rot. Bonds8

About N-[(2R)-3-(3,4-dichlorophenyl)-1-[2-(1H-imidazol-5-yl)ethylamino]-1-oxopropan-2-yl]-9H-xanthene-9-carboxamide

N-[(2R)-3-(3,4-dichlorophenyl)-1-[2-(1H-imidazol-5-yl)ethylamino]-1-oxopropan-2-yl]-9H-xanthene-9-carboxamide (PubChem CID 10324854) has the molecular formula C28H24Cl2N4O3 and a molecular weight of 535.43 g/mol. Its IUPAC name is N-[(2R)-3-(3,4-dichlorophenyl)-1-[2-(1H-imidazol-5-yl)ethylamino]-1-oxopropan-2-yl]-9H-xanthene-9-carboxamide.

Molecular Properties

Compound NameN-[(2R)-3-(3,4-dichlorophenyl)-1-[2-(1H-imidazol-5-yl)ethylamino]-1-oxopropan-2-yl]-9H-xanthene-9-carboxamide
PubChem CID10324854
Molecular FormulaC28H24Cl2N4O3
Molecular Weight535.43 g/mol
Exact Mass534.12
IUPAC NameN-[(2R)-3-(3,4-dichlorophenyl)-1-[2-(1H-imidazol-5-yl)ethylamino]-1-oxopropan-2-yl]-9H-xanthene-9-carboxamide
SMILESO=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)NCCc1cnc[nH]1)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C28H24Cl2N4O3/c29-21-10-9-17(13-22(21)30)14-23(27(35)32-12-11-18-15-31-16-33-18)34-28(36)26-19-5-1-3-7-24(19)37-25-8-4-2-6-20(25)26/h1-10,13,15-16,23,26H,11-12,14H2,(H,31,33)(H,32,35)(H,34,36)/t23-/m1/s1
InChIKeyGOYDJMAPJITTBZ-HSZRJFAPSA-N
XLogP5.04
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.43
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(3,4-dichlorophenyl)-1-[2-(1H-imidazol-5-yl)ethylamino]-1-oxopropan-2-yl]-9H-xanthene-9-carboxamide?
The IUPAC name of N-[(2R)-3-(3,4-dichlorophenyl)-1-[2-(1H-imidazol-5-yl)ethylamino]-1-oxopropan-2-yl]-9H-xanthene-9-carboxamide (CID 10324854) is N-[(2R)-3-(3,4-dichlorophenyl)-1-[2-(1H-imidazol-5-yl)ethylamino]-1-oxopropan-2-yl]-9H-xanthene-9-carboxamide.
What is the SMILES notation for N-[(2R)-3-(3,4-dichlorophenyl)-1-[2-(1H-imidazol-5-yl)ethylamino]-1-oxopropan-2-yl]-9H-xanthene-9-carboxamide?
The canonical SMILES for N-[(2R)-3-(3,4-dichlorophenyl)-1-[2-(1H-imidazol-5-yl)ethylamino]-1-oxopropan-2-yl]-9H-xanthene-9-carboxamide is O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)NCCc1cnc[nH]1)C1c2ccccc2Oc2ccccc21.
What is the InChIKey of N-[(2R)-3-(3,4-dichlorophenyl)-1-[2-(1H-imidazol-5-yl)ethylamino]-1-oxopropan-2-yl]-9H-xanthene-9-carboxamide?
The InChIKey is GOYDJMAPJITTBZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H24Cl2N4O3/c29-21-10-9-17(13-22(21)30)14-23(27(35)32-12-11-18-15-31-16-33-18)34-28(36)26-19-5-1-3-7-24(19)37-25-8-4-2-6-20(25)26/h1-10,13,15-16,23,26H,11-12,14H2,(H,31,33)(H,32,35)(H,34,36)/t23-/m1/s1.
What are the key properties of N-[(2R)-3-(3,4-dichlorophenyl)-1-[2-(1H-imidazol-5-yl)ethylamino]-1-oxopropan-2-yl]-9H-xanthene-9-carboxamide?
N-[(2R)-3-(3,4-dichlorophenyl)-1-[2-(1H-imidazol-5-yl)ethylamino]-1-oxopropan-2-yl]-9H-xanthene-9-carboxamide has a molecular weight of 535.43 g/mol, XLogP of 5.04, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(3,4-dichlorophenyl)-1-[2-(1H-imidazol-5-yl)ethylamino]-1-oxopropan-2-yl]-9H-xanthene-9-carboxamide is sourced from PubChem (CID 10324854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).