CID 72708500

C36H38Cl2N4O2 — CID 72708500

IUPAC—
SMILESCN1CCN(CN2C(=O)[C@@]3(c4ccccc42)N(C)C[C@@H](c2ccc(Cl)cc2)[C@@]32CCC/C(=C\c3ccc(Cl)cc3)C2=O)CC1
InChIInChI=1S/C36H38Cl2N4O2/c1-39-18-20-41(21-19-39)24-42-32-8-4-3-7-30(32)36(34(42)44)35(31(23-40(36)2)26-11-15-29(38)16-12-26)17-5-6-27(33(35)43)22-25-9-13-28(37)14-10-25/h3-4,7-16,22,31H,5-6,17-21,23-24H2,1-2H3/b27-22+/t31-,35+,36+/m0/s1
InChIKeyHPKUPTMZSBGTGE-REJZOPRKSA-N
MW629.63 g/mol
LogP6.29
Rot. Bonds4

About CID 72708500

CID 72708500 (PubChem CID 72708500) has the molecular formula C36H38Cl2N4O2 and a molecular weight of 629.63 g/mol.

Molecular Properties

Compound NameCID 72708500
PubChem CID72708500
Molecular FormulaC36H38Cl2N4O2
Molecular Weight629.63 g/mol
Exact Mass628.24
IUPAC Name—
SMILESCN1CCN(CN2C(=O)[C@@]3(c4ccccc42)N(C)C[C@@H](c2ccc(Cl)cc2)[C@@]32CCC/C(=C\c3ccc(Cl)cc3)C2=O)CC1
InChIInChI=1S/C36H38Cl2N4O2/c1-39-18-20-41(21-19-39)24-42-32-8-4-3-7-30(32)36(34(42)44)35(31(23-40(36)2)26-11-15-29(38)16-12-26)17-5-6-27(33(35)43)22-25-9-13-28(37)14-10-25/h3-4,7-16,22,31H,5-6,17-21,23-24H2,1-2H3/b27-22+/t31-,35+,36+/m0/s1
InChIKeyHPKUPTMZSBGTGE-REJZOPRKSA-N
XLogP6.29
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.63
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 72708500?
The IUPAC name of CID 72708500 (CID 72708500) is not available.
What is the SMILES notation for CID 72708500?
The canonical SMILES for CID 72708500 is CN1CCN(CN2C(=O)[C@@]3(c4ccccc42)N(C)C[C@@H](c2ccc(Cl)cc2)[C@@]32CCC/C(=C\c3ccc(Cl)cc3)C2=O)CC1.
What is the InChIKey of CID 72708500?
The InChIKey is HPKUPTMZSBGTGE-REJZOPRKSA-N. The full InChI is InChI=1S/C36H38Cl2N4O2/c1-39-18-20-41(21-19-39)24-42-32-8-4-3-7-30(32)36(34(42)44)35(31(23-40(36)2)26-11-15-29(38)16-12-26)17-5-6-27(33(35)43)22-25-9-13-28(37)14-10-25/h3-4,7-16,22,31H,5-6,17-21,23-24H2,1-2H3/b27-22+/t31-,35+,36+/m0/s1.
What are the key properties of CID 72708500?
CID 72708500 has a molecular weight of 629.63 g/mol, XLogP of 6.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 72708500 is sourced from PubChem (CID 72708500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).