CID 72708466

C35H37N3O3 — CID 72708466

IUPAC—
SMILESCN1C[C@@H](c2ccccc2)[C@@]2(CCC/C(=C\c3ccccc3)C2=O)[C@@]12C(=O)N(CN1CCOCC1)c1ccccc12
InChIInChI=1S/C35H37N3O3/c1-36-24-30(27-13-6-3-7-14-27)34(18-10-15-28(32(34)39)23-26-11-4-2-5-12-26)35(36)29-16-8-9-17-31(29)38(33(35)40)25-37-19-21-41-22-20-37/h2-9,11-14,16-17,23,30H,10,15,18-22,24-25H2,1H3/b28-23+/t30-,34+,35+/m0/s1
InChIKeyZKXRUYBBIZVVIO-WEWGFSBGSA-N
MW547.70 g/mol
LogP5.07
Rot. Bonds4

About CID 72708466

CID 72708466 (PubChem CID 72708466) has the molecular formula C35H37N3O3 and a molecular weight of 547.70 g/mol.

Molecular Properties

Compound NameCID 72708466
PubChem CID72708466
Molecular FormulaC35H37N3O3
Molecular Weight547.70 g/mol
Exact Mass547.28
IUPAC Name—
SMILESCN1C[C@@H](c2ccccc2)[C@@]2(CCC/C(=C\c3ccccc3)C2=O)[C@@]12C(=O)N(CN1CCOCC1)c1ccccc12
InChIInChI=1S/C35H37N3O3/c1-36-24-30(27-13-6-3-7-14-27)34(18-10-15-28(32(34)39)23-26-11-4-2-5-12-26)35(36)29-16-8-9-17-31(29)38(33(35)40)25-37-19-21-41-22-20-37/h2-9,11-14,16-17,23,30H,10,15,18-22,24-25H2,1H3/b28-23+/t30-,34+,35+/m0/s1
InChIKeyZKXRUYBBIZVVIO-WEWGFSBGSA-N
XLogP5.07
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.70
LogP ≤ 55.07
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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Related Compounds

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5-ethyl-5-methyl-1'-(morpholin-4-ylmethyl)spiro[1,3-dioxane-2,3'-indole]-2'-one
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1'-(morpholin-4-ylmethyl)-3-phenylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
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[(1S)-3-benzylidene-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylazanium
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Frequently Asked Questions

What is the IUPAC name of CID 72708466?
The IUPAC name of CID 72708466 (CID 72708466) is not available.
What is the SMILES notation for CID 72708466?
The canonical SMILES for CID 72708466 is CN1C[C@@H](c2ccccc2)[C@@]2(CCC/C(=C\c3ccccc3)C2=O)[C@@]12C(=O)N(CN1CCOCC1)c1ccccc12.
What is the InChIKey of CID 72708466?
The InChIKey is ZKXRUYBBIZVVIO-WEWGFSBGSA-N. The full InChI is InChI=1S/C35H37N3O3/c1-36-24-30(27-13-6-3-7-14-27)34(18-10-15-28(32(34)39)23-26-11-4-2-5-12-26)35(36)29-16-8-9-17-31(29)38(33(35)40)25-37-19-21-41-22-20-37/h2-9,11-14,16-17,23,30H,10,15,18-22,24-25H2,1H3/b28-23+/t30-,34+,35+/m0/s1.
What are the key properties of CID 72708466?
CID 72708466 has a molecular weight of 547.70 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 72708466 is sourced from PubChem (CID 72708466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).