CID 157204656

C110H166Cl2N22O10 — CID 157204656

IUPAC—
SMILESCC(C)(C)OC(=O)NC1CCNCC1.CCN(C)C(=O)c1ccc(Cl)nc1.CCN(C)C(=O)c1ccc(N2CCC(C)CC2)nc1.CCN(C)C(=O)c1ccc(N2CCC(N)CC2)nc1.CCN(C)Cc1ccc(N2CCC(CC(=O)c3cccc(-c4cccnc4)c3)CC2)nc1.CCN(C)Cc1ccc(N2CCC(N)CC2)nc1.CCNC.O=C(O)c1ccc(Cl)nc1.O=C(O)c1cccc(-c2cccnc2)c1.[3H][3H].[3H][3H].[3H][3H].[3H][3H].[H][3H].[H][3H]
InChIInChI=1S/C27H32N4O.C15H23N3O.C14H22N4O.C14H24N4.C12H9NO2.C10H20N2O2.C9H11ClN2O.C6H4ClNO2.C3H9N.6H2/c1-3-30(2)20-22-9-10-27(29-18-22)31-14-11-21(12-15-31)16-26(32)24-7-4-6-23(17-24)25-8-5-13-28-19-25;1-4-17(3)15(19)13-5-6-14(16-11-13)18-9-7-12(2)8-10-18;1-3-17(2)14(19)11-4-5-13(16-10-11)18-8-6-12(15)7-9-18;1-3-17(2)11-12-4-5-14(16-10-12)18-8-6-13(15)7-9-18;14-12(15)10-4-1-3-9(7-10)11-5-2-6-13-8-11;1-10(2,3)14-9(13)12-8-4-6-11-7-5-8;1-3-12(2)9(13)7-4-5-8(10)11-6-7;7-5-2-1-4(3-8-5)6(9)10;1-3-4-2;;;;;;/h4-10,13,17-19,21H,3,11-12,14-16,20H2,1-2H3;5-6,11-12H,4,7-10H2,1-3H3;4-5,10,12H,3,6-9,15H2,1-2H3;4-5,10,13H,3,6-9,11,15H2,1-2H3;1-8H,(H,14,15);8,11H,4-7H2,1-3H3,(H,12,13);4-6H,3H2,1-2H3;1-3H,(H,9,10);4H,3H2,1-2H3;6*1H/i;;;;;;;;;4*1+2T;2*1+2
InChIKeyARFBSTGMZZNWRD-VECNKTEZSA-N
MW2047.67 g/mol
LogP18.73
Rot. Bonds25

About CID 157204656

CID 157204656 (PubChem CID 157204656) has the molecular formula C110H166Cl2N22O10 and a molecular weight of 2047.67 g/mol.

Molecular Properties

Compound NameCID 157204656
PubChem CID157204656
Molecular FormulaC110H166Cl2N22O10
Molecular Weight2047.67 g/mol
Exact Mass2045.34
IUPAC Name—
SMILESCC(C)(C)OC(=O)NC1CCNCC1.CCN(C)C(=O)c1ccc(Cl)nc1.CCN(C)C(=O)c1ccc(N2CCC(C)CC2)nc1.CCN(C)C(=O)c1ccc(N2CCC(N)CC2)nc1.CCN(C)Cc1ccc(N2CCC(CC(=O)c3cccc(-c4cccnc4)c3)CC2)nc1.CCN(C)Cc1ccc(N2CCC(N)CC2)nc1.CCNC.O=C(O)c1ccc(Cl)nc1.O=C(O)c1cccc(-c2cccnc2)c1.[3H][3H].[3H][3H].[3H][3H].[3H][3H].[H][3H].[H][3H]
InChIInChI=1S/C27H32N4O.C15H23N3O.C14H22N4O.C14H24N4.C12H9NO2.C10H20N2O2.C9H11ClN2O.C6H4ClNO2.C3H9N.6H2/c1-3-30(2)20-22-9-10-27(29-18-22)31-14-11-21(12-15-31)16-26(32)24-7-4-6-23(17-24)25-8-5-13-28-19-25;1-4-17(3)15(19)13-5-6-14(16-11-13)18-9-7-12(2)8-10-18;1-3-17(2)14(19)11-4-5-13(16-10-11)18-8-6-12(15)7-9-18;1-3-17(2)11-12-4-5-14(16-10-12)18-8-6-13(15)7-9-18;14-12(15)10-4-1-3-9(7-10)11-5-2-6-13-8-11;1-10(2,3)14-9(13)12-8-4-6-11-7-5-8;1-3-12(2)9(13)7-4-5-8(10)11-6-7;7-5-2-1-4(3-8-5)6(9)10;1-3-4-2;;;;;;/h4-10,13,17-19,21H,3,11-12,14-16,20H2,1-2H3;5-6,11-12H,4,7-10H2,1-3H3;4-5,10,12H,3,6-9,15H2,1-2H3;4-5,10,13H,3,6-9,11,15H2,1-2H3;1-8H,(H,14,15);8,11H,4-7H2,1-3H3,(H,12,13);4-6H,3H2,1-2H3;1-3H,(H,9,10);4H,3H2,1-2H3;6*1H/i;;;;;;;;;4*1+2T;2*1+2
InChIKeyARFBSTGMZZNWRD-VECNKTEZSA-N
XLogP18.73
TPSA389.59 Ų
H-Bond Donors7
H-Bond Acceptors26
Rotatable Bonds25
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002047.67
LogP ≤ 518.73
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157204656?
The IUPAC name of CID 157204656 (CID 157204656) is not available.
What is the SMILES notation for CID 157204656?
The canonical SMILES for CID 157204656 is CC(C)(C)OC(=O)NC1CCNCC1.CCN(C)C(=O)c1ccc(Cl)nc1.CCN(C)C(=O)c1ccc(N2CCC(C)CC2)nc1.CCN(C)C(=O)c1ccc(N2CCC(N)CC2)nc1.CCN(C)Cc1ccc(N2CCC(CC(=O)c3cccc(-c4cccnc4)c3)CC2)nc1.CCN(C)Cc1ccc(N2CCC(N)CC2)nc1.CCNC.O=C(O)c1ccc(Cl)nc1.O=C(O)c1cccc(-c2cccnc2)c1.[3H][3H].[3H][3H].[3H][3H].[3H][3H].[H][3H].[H][3H].
What is the InChIKey of CID 157204656?
The InChIKey is ARFBSTGMZZNWRD-VECNKTEZSA-N. The full InChI is InChI=1S/C27H32N4O.C15H23N3O.C14H22N4O.C14H24N4.C12H9NO2.C10H20N2O2.C9H11ClN2O.C6H4ClNO2.C3H9N.6H2/c1-3-30(2)20-22-9-10-27(29-18-22)31-14-11-21(12-15-31)16-26(32)24-7-4-6-23(17-24)25-8-5-13-28-19-25;1-4-17(3)15(19)13-5-6-14(16-11-13)18-9-7-12(2)8-10-18;1-3-17(2)14(19)11-4-5-13(16-10-11)18-8-6-12(15)7-9-18;1-3-17(2)11-12-4-5-14(16-10-12)18-8-6-13(15)7-9-18;14-12(15)10-4-1-3-9(7-10)11-5-2-6-13-8-11;1-10(2,3)14-9(13)12-8-4-6-11-7-5-8;1-3-12(2)9(13)7-4-5-8(10)11-6-7;7-5-2-1-4(3-8-5)6(9)10;1-3-4-2;;;;;;/h4-10,13,17-19,21H,3,11-12,14-16,20H2,1-2H3;5-6,11-12H,4,7-10H2,1-3H3;4-5,10,12H,3,6-9,15H2,1-2H3;4-5,10,13H,3,6-9,11,15H2,1-2H3;1-8H,(H,14,15);8,11H,4-7H2,1-3H3,(H,12,13);4-6H,3H2,1-2H3;1-3H,(H,9,10);4H,3H2,1-2H3;6*1H/i;;;;;;;;;4*1+2T;2*1+2.
What are the key properties of CID 157204656?
CID 157204656 has a molecular weight of 2047.67 g/mol, XLogP of 18.73, 25 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157204656 is sourced from PubChem (CID 157204656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).