CID 159321609

C33H36Cl2N4O4 — CID 159321609

IUPAC—
SMILESCC1(C)CCC2(CC1)C[C@@H](C(=O)C[C@@H]1CC[C@@H](c3nnco3)OC1)[C@H](c1ccnc(Cl)c1)[C@]21C(=O)Nc2cc(Cl)ccc21
InChIInChI=1S/C33H36Cl2N4O4/c1-31(2)8-10-32(11-9-31)16-22(25(40)13-19-3-6-26(42-17-19)29-39-37-18-43-29)28(20-7-12-36-27(35)14-20)33(32)23-5-4-21(34)15-24(23)38-30(33)41/h4-5,7,12,14-15,18-19,22,26,28H,3,6,8-11,13,16-17H2,1-2H3,(H,38,41)/t19-,22-,26-,28-,33+/m0/s1
InChIKeyQTTFCTWYAIJTIC-WAPLZATDSA-N
MW623.58 g/mol
LogP7.48
Rot. Bonds5

About CID 159321609

CID 159321609 (PubChem CID 159321609) has the molecular formula C33H36Cl2N4O4 and a molecular weight of 623.58 g/mol.

Molecular Properties

Compound NameCID 159321609
PubChem CID159321609
Molecular FormulaC33H36Cl2N4O4
Molecular Weight623.58 g/mol
Exact Mass622.21
IUPAC Name—
SMILESCC1(C)CCC2(CC1)C[C@@H](C(=O)C[C@@H]1CC[C@@H](c3nnco3)OC1)[C@H](c1ccnc(Cl)c1)[C@]21C(=O)Nc2cc(Cl)ccc21
InChIInChI=1S/C33H36Cl2N4O4/c1-31(2)8-10-32(11-9-31)16-22(25(40)13-19-3-6-26(42-17-19)29-39-37-18-43-29)28(20-7-12-36-27(35)14-20)33(32)23-5-4-21(34)15-24(23)38-30(33)41/h4-5,7,12,14-15,18-19,22,26,28H,3,6,8-11,13,16-17H2,1-2H3,(H,38,41)/t19-,22-,26-,28-,33+/m0/s1
InChIKeyQTTFCTWYAIJTIC-WAPLZATDSA-N
XLogP7.48
TPSA107.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.58
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 159321609?
The IUPAC name of CID 159321609 (CID 159321609) is not available.
What is the SMILES notation for CID 159321609?
The canonical SMILES for CID 159321609 is CC1(C)CCC2(CC1)C[C@@H](C(=O)C[C@@H]1CC[C@@H](c3nnco3)OC1)[C@H](c1ccnc(Cl)c1)[C@]21C(=O)Nc2cc(Cl)ccc21.
What is the InChIKey of CID 159321609?
The InChIKey is QTTFCTWYAIJTIC-WAPLZATDSA-N. The full InChI is InChI=1S/C33H36Cl2N4O4/c1-31(2)8-10-32(11-9-31)16-22(25(40)13-19-3-6-26(42-17-19)29-39-37-18-43-29)28(20-7-12-36-27(35)14-20)33(32)23-5-4-21(34)15-24(23)38-30(33)41/h4-5,7,12,14-15,18-19,22,26,28H,3,6,8-11,13,16-17H2,1-2H3,(H,38,41)/t19-,22-,26-,28-,33+/m0/s1.
What are the key properties of CID 159321609?
CID 159321609 has a molecular weight of 623.58 g/mol, XLogP of 7.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159321609 is sourced from PubChem (CID 159321609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).