CID 25108226

C34H35N3O2 — CID 25108226

IUPAC—
SMILESCc1ccccc1/C=C1\CN(C)C[C@@]2(C1=O)[C@@H](c1ccccc1C)[C@@H]1CCCN1[C@@]21C(=O)Nc2ccccc21
InChIInChI=1S/C34H35N3O2/c1-22-11-4-6-13-24(22)19-25-20-36(3)21-33(31(25)38)30(26-14-7-5-12-23(26)2)29-17-10-18-37(29)34(33)27-15-8-9-16-28(27)35-32(34)39/h4-9,11-16,19,29-30H,10,17-18,20-21H2,1-3H3,(H,35,39)/b25-19+/t29-,30-,33-,34-/m0/s1
InChIKeyLNKKSTPPCSCVAQ-UBNCJOPISA-N
MW517.67 g/mol
LogP5.30
Rot. Bonds2

About CID 25108226

CID 25108226 (PubChem CID 25108226) has the molecular formula C34H35N3O2 and a molecular weight of 517.67 g/mol.

Molecular Properties

Compound NameCID 25108226
PubChem CID25108226
Molecular FormulaC34H35N3O2
Molecular Weight517.67 g/mol
Exact Mass517.27
IUPAC Name—
SMILESCc1ccccc1/C=C1\CN(C)C[C@@]2(C1=O)[C@@H](c1ccccc1C)[C@@H]1CCCN1[C@@]21C(=O)Nc2ccccc21
InChIInChI=1S/C34H35N3O2/c1-22-11-4-6-13-24(22)19-25-20-36(3)21-33(31(25)38)30(26-14-7-5-12-23(26)2)29-17-10-18-37(29)34(33)27-15-8-9-16-28(27)35-32(34)39/h4-9,11-16,19,29-30H,10,17-18,20-21H2,1-3H3,(H,35,39)/b25-19+/t29-,30-,33-,34-/m0/s1
InChIKeyLNKKSTPPCSCVAQ-UBNCJOPISA-N
XLogP5.30
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.67
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 25108226?
The IUPAC name of CID 25108226 (CID 25108226) is not available.
What is the SMILES notation for CID 25108226?
The canonical SMILES for CID 25108226 is Cc1ccccc1/C=C1\CN(C)C[C@@]2(C1=O)[C@@H](c1ccccc1C)[C@@H]1CCCN1[C@@]21C(=O)Nc2ccccc21.
What is the InChIKey of CID 25108226?
The InChIKey is LNKKSTPPCSCVAQ-UBNCJOPISA-N. The full InChI is InChI=1S/C34H35N3O2/c1-22-11-4-6-13-24(22)19-25-20-36(3)21-33(31(25)38)30(26-14-7-5-12-23(26)2)29-17-10-18-37(29)34(33)27-15-8-9-16-28(27)35-32(34)39/h4-9,11-16,19,29-30H,10,17-18,20-21H2,1-3H3,(H,35,39)/b25-19+/t29-,30-,33-,34-/m0/s1.
What are the key properties of CID 25108226?
CID 25108226 has a molecular weight of 517.67 g/mol, XLogP of 5.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 25108226 is sourced from PubChem (CID 25108226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).