CID 158227283

C55H69ClN8O7 — CID 158227283

About CID 158227283

CID 158227283 (PubChem CID 158227283) has the molecular formula C55H69ClN8O7 and a molecular weight of 991.67 g/mol.

Molecular Properties

• Compound Name: CID 158227283
• PubChem CID: 158227283
• Molecular Formula: C55H69ClN8O7
• Molecular Weight: 991.67 g/mol
• Exact Mass: 990.51
• IUPAC Name: —
• SMILES: CC(C)(C)OC(=O)N1Cc2ccccc2C2(CCN(c3ccc(C(=O)Nc4ccccc4N)cn3)CC2)C1.CC(C)(C)OC(=O)N1Cc2ccccc2C2(CCNCC2)C1.COC(=O)c1ccc(Cl)nc1.[2H][2H]
• InChI: InChI=1S/C30H35N5O3.C18H26N2O2.C7H6ClNO2.H2/c1-29(2,3)38-28(37)35-19-22-8-4-5-9-23(22)30(20-35)14-16-34(17-15-30)26-13-12-21(18-32-26)27(36)33-25-11-7-6-10-24(25)31;1-17(2,3)22-16(21)20-12-14-6-4-5-7-15(14)18(13-20)8-10-19-11-9-18;1-11-7(10)5-2-3-6(8)9-4-5;/h4-13,18H,14-17,19-20,31H2,1-3H3,(H,33,36);4-7,19H,8-13H2,1-3H3;2-4H,1H3;1H/i;;;1+1D
• InChIKey: GDYHTOOORRMIOC-WCRIQIPBSA-N
• XLogP: 10.03
• TPSA: 181.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.67
LogP ≤ 5	10.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158227283?

The IUPAC name of CID 158227283 (CID 158227283) is not available.

What is the SMILES notation for CID 158227283?

The canonical SMILES for CID 158227283 is CC(C)(C)OC(=O)N1Cc2ccccc2C2(CCN(c3ccc(C(=O)Nc4ccccc4N)cn3)CC2)C1.CC(C)(C)OC(=O)N1Cc2ccccc2C2(CCNCC2)C1.COC(=O)c1ccc(Cl)nc1.[2H][2H].

What is the InChIKey of CID 158227283?

The InChIKey is GDYHTOOORRMIOC-WCRIQIPBSA-N. The full InChI is InChI=1S/C30H35N5O3.C18H26N2O2.C7H6ClNO2.H2/c1-29(2,3)38-28(37)35-19-22-8-4-5-9-23(22)30(20-35)14-16-34(17-15-30)26-13-12-21(18-32-26)27(36)33-25-11-7-6-10-24(25)31;1-17(2,3)22-16(21)20-12-14-6-4-5-7-15(14)18(13-20)8-10-19-11-9-18;1-11-7(10)5-2-3-6(8)9-4-5;/h4-13,18H,14-17,19-20,31H2,1-3H3,(H,33,36);4-7,19H,8-13H2,1-3H3;2-4H,1H3;1H/i;;;1+1D.

What are the key properties of CID 158227283?

CID 158227283 has a molecular weight of 991.67 g/mol, XLogP of 10.03, 4 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158227283 is sourced from PubChem (CID 158227283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).