CID 159787335

C80H65Br3Cl7N17O9Y2-2 — CID 159787335

IUPAC—
SMILESNc1ccc(Br)nc1Cl.O=C(NCc1ccc(Cl)cc1)c1c[nH]c2c(Cl)nc(Br)cc2c1=O.O=C(NCc1ccc(Cl)cc1)c1cn2c3c(n[c-]cc3c1=O)NCC2.O=C(NCc1ccc(Cl)cc1)c1cn2c3c(nc(CN4CCOCC4)cc3c1=O)NCC2.[CH2-]Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(Br)nc(Cl)c21.[Y].[Y]
InChIInChI=1S/C23H24ClN5O3.C18H13BrCl2N3O2.C18H14ClN4O2.C16H10BrCl2N3O2.C5H4BrClN2.2Y/c24-16-3-1-15(2-4-16)12-26-23(31)19-14-29-6-5-25-22-20(29)18(21(19)30)11-17(27-22)13-28-7-9-32-10-8-28;1-2-24-9-13(16(25)12-7-14(19)23-17(21)15(12)24)18(26)22-8-10-3-5-11(20)6-4-10;19-12-3-1-11(2-4-12)9-22-18(25)14-10-23-8-7-21-17-15(23)13(16(14)24)5-6-20-17;17-12-5-10-13(15(19)22-12)20-7-11(14(10)23)16(24)21-6-8-1-3-9(18)4-2-8;6-4-2-1-3(8)5(7)9-4;;/h1-4,11,14H,5-10,12-13H2,(H,25,27)(H,26,31);3-7,9H,1-2,8H2,(H,22,26);1-5,10H,7-9H2,(H,20,21)(H,22,25);1-5,7H,6H2,(H,20,23)(H,21,24);1-2H,8H2;;/q;2*-1;;;;
InChIKeyDDRPFRXNAWQVNN-UHFFFAOYSA-N
MW2074.20 g/mol
LogP14.67
Rot. Bonds15

About CID 159787335

CID 159787335 (PubChem CID 159787335) has the molecular formula C80H65Br3Cl7N17O9Y2-2 and a molecular weight of 2074.20 g/mol.

Molecular Properties

Compound NameCID 159787335
PubChem CID159787335
Molecular FormulaC80H65Br3Cl7N17O9Y2-2
Molecular Weight2074.20 g/mol
Exact Mass2066.86
IUPAC Name—
SMILESNc1ccc(Br)nc1Cl.O=C(NCc1ccc(Cl)cc1)c1c[nH]c2c(Cl)nc(Br)cc2c1=O.O=C(NCc1ccc(Cl)cc1)c1cn2c3c(n[c-]cc3c1=O)NCC2.O=C(NCc1ccc(Cl)cc1)c1cn2c3c(nc(CN4CCOCC4)cc3c1=O)NCC2.[CH2-]Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(Br)nc(Cl)c21.[Y].[Y]
InChIInChI=1S/C23H24ClN5O3.C18H13BrCl2N3O2.C18H14ClN4O2.C16H10BrCl2N3O2.C5H4BrClN2.2Y/c24-16-3-1-15(2-4-16)12-26-23(31)19-14-29-6-5-25-22-20(29)18(21(19)30)11-17(27-22)13-28-7-9-32-10-8-28;1-2-24-9-13(16(25)12-7-14(19)23-17(21)15(12)24)18(26)22-8-10-3-5-11(20)6-4-10;19-12-3-1-11(2-4-12)9-22-18(25)14-10-23-8-7-21-17-15(23)13(16(14)24)5-6-20-17;17-12-5-10-13(15(19)22-12)20-7-11(14(10)23)16(24)21-6-8-1-3-9(18)4-2-8;6-4-2-1-3(8)5(7)9-4;;/h1-4,11,14H,5-10,12-13H2,(H,25,27)(H,26,31);3-7,9H,1-2,8H2,(H,22,26);1-5,10H,7-9H2,(H,20,21)(H,22,25);1-5,7H,6H2,(H,20,23)(H,21,24);1-2H,8H2;;/q;2*-1;;;;
InChIKeyDDRPFRXNAWQVNN-UHFFFAOYSA-N
XLogP14.67
TPSA342.26 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds15
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002074.20
LogP ≤ 514.67
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

N-[(4-chlorophenyl)methyl]-8-ethoxy-6-(morpholin-4-ylmethyl)-4-oxo-1H-1,7-naphthyridine-3-carboxamide
CID 10298033
N-[(4-chlorophenyl)methyl]-7-(morpholin-4-ylmethyl)-4-oxo-10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraene-3-carboxamide
CID 10183521
N-[(4-chlorophenyl)methyl]-2,6-bis(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide
CID 46887489
N-[(4-chlorophenyl)methyl]-3,7-bis(morpholin-4-ylmethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide
CID 10120156
N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-9-oxo-3-(2-piperazin-1-ylethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide
CID 10119971
2-[10-[(4-chlorophenyl)methylcarbamoyl]-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-2-yl]acetic acid
CID 171342021
(3R)-N-[(4-chlorophenyl)methyl]-3-(1-methylimidazol-2-yl)-7-(morpholin-4-ylmethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide
CID 139979829
N-[(4-chlorophenyl)methyl]-2-(1,3-dihydroxypropan-2-yl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide
CID 10279169
N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-4-oxo-1-(4-propan-2-ylphenyl)quinoline-3-carboxamide
CID 5277712
N-[(4-chlorophenyl)methyl]-2-[6-(morpholin-4-ylmethyl)-4-oxo-1H-1,7-naphthyridin-3-yl]acetamide
CID 139979679
N-[(4-chlorophenyl)methyl]-1-(4-methoxyphenyl)-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carboxamide
CID 5277713
N-[(4-chlorophenyl)methyl]-8-(5-hydroxypent-1-ynyl)-1-methyl-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carboxamide
CID 5278415

Frequently Asked Questions

What is the IUPAC name of CID 159787335?
The IUPAC name of CID 159787335 (CID 159787335) is not available.
What is the SMILES notation for CID 159787335?
The canonical SMILES for CID 159787335 is Nc1ccc(Br)nc1Cl.O=C(NCc1ccc(Cl)cc1)c1c[nH]c2c(Cl)nc(Br)cc2c1=O.O=C(NCc1ccc(Cl)cc1)c1cn2c3c(n[c-]cc3c1=O)NCC2.O=C(NCc1ccc(Cl)cc1)c1cn2c3c(nc(CN4CCOCC4)cc3c1=O)NCC2.[CH2-]Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(Br)nc(Cl)c21.[Y].[Y].
What is the InChIKey of CID 159787335?
The InChIKey is DDRPFRXNAWQVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O3.C18H13BrCl2N3O2.C18H14ClN4O2.C16H10BrCl2N3O2.C5H4BrClN2.2Y/c24-16-3-1-15(2-4-16)12-26-23(31)19-14-29-6-5-25-22-20(29)18(21(19)30)11-17(27-22)13-28-7-9-32-10-8-28;1-2-24-9-13(16(25)12-7-14(19)23-17(21)15(12)24)18(26)22-8-10-3-5-11(20)6-4-10;19-12-3-1-11(2-4-12)9-22-18(25)14-10-23-8-7-21-17-15(23)13(16(14)24)5-6-20-17;17-12-5-10-13(15(19)22-12)20-7-11(14(10)23)16(24)21-6-8-1-3-9(18)4-2-8;6-4-2-1-3(8)5(7)9-4;;/h1-4,11,14H,5-10,12-13H2,(H,25,27)(H,26,31);3-7,9H,1-2,8H2,(H,22,26);1-5,10H,7-9H2,(H,20,21)(H,22,25);1-5,7H,6H2,(H,20,23)(H,21,24);1-2H,8H2;;/q;2*-1;;;;.
What are the key properties of CID 159787335?
CID 159787335 has a molecular weight of 2074.20 g/mol, XLogP of 14.67, 15 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159787335 is sourced from PubChem (CID 159787335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).