CID 88585334

C20H27BN4O3 — CID 88585334

IUPAC—
SMILES[B]c1ccc(C2CN=C([C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)N2)cc1
InChIInChI=1S/C20H27BN4O3/c1-12(2)17(24-20(27)28-3)19(26)25-10-4-5-16(25)18-22-11-15(23-18)13-6-8-14(21)9-7-13/h6-9,12,15-17H,4-5,10-11H2,1-3H3,(H,22,23)(H,24,27)/t15?,16-,17-/m0/s1
InChIKeyBPXFKCATABHCKG-BSOSBYQFSA-N
MW382.27 g/mol
LogP0.89
Rot. Bonds5

About CID 88585334

CID 88585334 (PubChem CID 88585334) has the molecular formula C20H27BN4O3 and a molecular weight of 382.27 g/mol.

Molecular Properties

Compound NameCID 88585334
PubChem CID88585334
Molecular FormulaC20H27BN4O3
Molecular Weight382.27 g/mol
Exact Mass382.22
IUPAC Name—
SMILES[B]c1ccc(C2CN=C([C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)N2)cc1
InChIInChI=1S/C20H27BN4O3/c1-12(2)17(24-20(27)28-3)19(26)25-10-4-5-16(25)18-22-11-15(23-18)13-6-8-14(21)9-7-13/h6-9,12,15-17H,4-5,10-11H2,1-3H3,(H,22,23)(H,24,27)/t15?,16-,17-/m0/s1
InChIKeyBPXFKCATABHCKG-BSOSBYQFSA-N
XLogP0.89
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.27
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 88585334?
The IUPAC name of CID 88585334 (CID 88585334) is not available.
What is the SMILES notation for CID 88585334?
The canonical SMILES for CID 88585334 is [B]c1ccc(C2CN=C([C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)N2)cc1.
What is the InChIKey of CID 88585334?
The InChIKey is BPXFKCATABHCKG-BSOSBYQFSA-N. The full InChI is InChI=1S/C20H27BN4O3/c1-12(2)17(24-20(27)28-3)19(26)25-10-4-5-16(25)18-22-11-15(23-18)13-6-8-14(21)9-7-13/h6-9,12,15-17H,4-5,10-11H2,1-3H3,(H,22,23)(H,24,27)/t15?,16-,17-/m0/s1.
What are the key properties of CID 88585334?
CID 88585334 has a molecular weight of 382.27 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88585334 is sourced from PubChem (CID 88585334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).