CID 46854721

C30H29N3O4 — CID 46854721

IUPAC—
SMILESCOc1ccc([C@H]2CN(C)[C@@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@@]23CC(=O)N(C)C3=O)cc1
InChIInChI=1S/C30H29N3O4/c1-31-19-24(21-13-15-22(37-3)16-14-21)29(17-26(34)32(2)27(29)35)30(31)23-11-7-8-12-25(23)33(28(30)36)18-20-9-5-4-6-10-20/h4-16,24H,17-19H2,1-3H3/t24-,29+,30+/m1/s1
InChIKeyCJCOZSIPNNIIKZ-FRDKBHKLSA-N
MW495.58 g/mol
LogP3.54
Rot. Bonds4

About CID 46854721

CID 46854721 (PubChem CID 46854721) has the molecular formula C30H29N3O4 and a molecular weight of 495.58 g/mol.

Molecular Properties

Compound NameCID 46854721
PubChem CID46854721
Molecular FormulaC30H29N3O4
Molecular Weight495.58 g/mol
Exact Mass495.22
IUPAC Name—
SMILESCOc1ccc([C@H]2CN(C)[C@@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@@]23CC(=O)N(C)C3=O)cc1
InChIInChI=1S/C30H29N3O4/c1-31-19-24(21-13-15-22(37-3)16-14-21)29(17-26(34)32(2)27(29)35)30(31)23-11-7-8-12-25(23)33(28(30)36)18-20-9-5-4-6-10-20/h4-16,24H,17-19H2,1-3H3/t24-,29+,30+/m1/s1
InChIKeyCJCOZSIPNNIIKZ-FRDKBHKLSA-N
XLogP3.54
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 46854721?
The IUPAC name of CID 46854721 (CID 46854721) is not available.
What is the SMILES notation for CID 46854721?
The canonical SMILES for CID 46854721 is COc1ccc([C@H]2CN(C)[C@@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@@]23CC(=O)N(C)C3=O)cc1.
What is the InChIKey of CID 46854721?
The InChIKey is CJCOZSIPNNIIKZ-FRDKBHKLSA-N. The full InChI is InChI=1S/C30H29N3O4/c1-31-19-24(21-13-15-22(37-3)16-14-21)29(17-26(34)32(2)27(29)35)30(31)23-11-7-8-12-25(23)33(28(30)36)18-20-9-5-4-6-10-20/h4-16,24H,17-19H2,1-3H3/t24-,29+,30+/m1/s1.
What are the key properties of CID 46854721?
CID 46854721 has a molecular weight of 495.58 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 46854721 is sourced from PubChem (CID 46854721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).