1,3-bis(2-chlorophenyl)-1,3-bis[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-morpholin-4-yl-3-pyridinyl]propan-2-one

C57H56Cl2N12O9 — CID 142754265

IUPAC1,3-bis(2-chlorophenyl)-1,3-bis[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-morpholin-4-yl-3-pyridinyl]propan-2-one
SMILESCOc1ccc(Cn2nc(Nc3cc(N4CCOCC4)ncc3C(C(=O)C(c3ccccc3Cl)c3cnc(N4CCOCC4)cc3Nc3nn(Cc4ccc(OC)cc4)c(C)c3[N+](=O)[O-])c3ccccc3Cl)c([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C57H56Cl2N12O9/c1-35-53(70(73)74)56(64-68(35)33-37-13-17-39(77-3)18-14-37)62-47-29-49(66-21-25-79-26-22-66)60-31-43(47)51(41-9-5-7-11-45(41)58)55(72)52(42-10-6-8-12-46(42)59)44-32-61-50(67-23-27-80-28-24-67)30-48(44)63-57-54(71(75)76)36(2)69(65-57)34-38-15-19-40(78-4)20-16-38/h5-20,29-32,51-52H,21-28,33-34H2,1-4H3,(H,60,62,64)(H,61,63,65)
InChIKeyUPDXHOKMKQEBKR-UHFFFAOYSA-N
MW1124.06 g/mol
LogP10.42
Rot. Bonds20

About 1,3-bis(2-chlorophenyl)-1,3-bis[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-morpholin-4-yl-3-pyridinyl]propan-2-one

1,3-bis(2-chlorophenyl)-1,3-bis[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-morpholin-4-yl-3-pyridinyl]propan-2-one (PubChem CID 142754265) has the molecular formula C57H56Cl2N12O9 and a molecular weight of 1124.06 g/mol. Its IUPAC name is 1,3-bis(2-chlorophenyl)-1,3-bis[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-morpholin-4-yl-3-pyridinyl]propan-2-one.

Molecular Properties

Compound Name1,3-bis(2-chlorophenyl)-1,3-bis[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-morpholin-4-yl-3-pyridinyl]propan-2-one
PubChem CID142754265
Molecular FormulaC57H56Cl2N12O9
Molecular Weight1124.06 g/mol
Exact Mass1122.37
IUPAC Name1,3-bis(2-chlorophenyl)-1,3-bis[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-morpholin-4-yl-3-pyridinyl]propan-2-one
SMILESCOc1ccc(Cn2nc(Nc3cc(N4CCOCC4)ncc3C(C(=O)C(c3ccccc3Cl)c3cnc(N4CCOCC4)cc3Nc3nn(Cc4ccc(OC)cc4)c(C)c3[N+](=O)[O-])c3ccccc3Cl)c([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C57H56Cl2N12O9/c1-35-53(70(73)74)56(64-68(35)33-37-13-17-39(77-3)18-14-37)62-47-29-49(66-21-25-79-26-22-66)60-31-43(47)51(41-9-5-7-11-45(41)58)55(72)52(42-10-6-8-12-46(42)59)44-32-61-50(67-23-27-80-28-24-67)30-48(44)63-57-54(71(75)76)36(2)69(65-57)34-38-15-19-40(78-4)20-16-38/h5-20,29-32,51-52H,21-28,33-34H2,1-4H3,(H,60,62,64)(H,61,63,65)
InChIKeyUPDXHOKMKQEBKR-UHFFFAOYSA-N
XLogP10.42
TPSA232.23 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001124.06
LogP ≤ 510.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-chlorophenyl)-1,3-bis[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-morpholin-4-yl-3-pyridinyl]propan-2-one?
The IUPAC name of 1,3-bis(2-chlorophenyl)-1,3-bis[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-morpholin-4-yl-3-pyridinyl]propan-2-one (CID 142754265) is 1,3-bis(2-chlorophenyl)-1,3-bis[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-morpholin-4-yl-3-pyridinyl]propan-2-one.
What is the SMILES notation for 1,3-bis(2-chlorophenyl)-1,3-bis[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-morpholin-4-yl-3-pyridinyl]propan-2-one?
The canonical SMILES for 1,3-bis(2-chlorophenyl)-1,3-bis[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-morpholin-4-yl-3-pyridinyl]propan-2-one is COc1ccc(Cn2nc(Nc3cc(N4CCOCC4)ncc3C(C(=O)C(c3ccccc3Cl)c3cnc(N4CCOCC4)cc3Nc3nn(Cc4ccc(OC)cc4)c(C)c3[N+](=O)[O-])c3ccccc3Cl)c([N+](=O)[O-])c2C)cc1.
What is the InChIKey of 1,3-bis(2-chlorophenyl)-1,3-bis[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-morpholin-4-yl-3-pyridinyl]propan-2-one?
The InChIKey is UPDXHOKMKQEBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H56Cl2N12O9/c1-35-53(70(73)74)56(64-68(35)33-37-13-17-39(77-3)18-14-37)62-47-29-49(66-21-25-79-26-22-66)60-31-43(47)51(41-9-5-7-11-45(41)58)55(72)52(42-10-6-8-12-46(42)59)44-32-61-50(67-23-27-80-28-24-67)30-48(44)63-57-54(71(75)76)36(2)69(65-57)34-38-15-19-40(78-4)20-16-38/h5-20,29-32,51-52H,21-28,33-34H2,1-4H3,(H,60,62,64)(H,61,63,65).
What are the key properties of 1,3-bis(2-chlorophenyl)-1,3-bis[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-morpholin-4-yl-3-pyridinyl]propan-2-one?
1,3-bis(2-chlorophenyl)-1,3-bis[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-morpholin-4-yl-3-pyridinyl]propan-2-one has a molecular weight of 1124.06 g/mol, XLogP of 10.42, 20 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-chlorophenyl)-1,3-bis[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-morpholin-4-yl-3-pyridinyl]propan-2-one is sourced from PubChem (CID 142754265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).