CID 89164331

C29H37BN6O4 — CID 89164331

IUPAC—
SMILES[B]c1cc(CNC(=O)C2(C(=O)NCc3c(CC)nc4c(cnn4CC)c3NC3CCOCC3)CC2)ccc1OC
InChIInChI=1S/C29H37BN6O4/c1-4-23-20(25(34-19-8-12-40-13-9-19)21-17-33-36(5-2)26(21)35-23)16-32-28(38)29(10-11-29)27(37)31-15-18-6-7-24(39-3)22(30)14-18/h6-7,14,17,19H,4-5,8-13,15-16H2,1-3H3,(H,31,37)(H,32,38)(H,34,35)
InChIKeyLTYHMJNVQGHCBT-UHFFFAOYSA-N
MW544.47 g/mol
LogP2.12
Rot. Bonds11

About CID 89164331

CID 89164331 (PubChem CID 89164331) has the molecular formula C29H37BN6O4 and a molecular weight of 544.47 g/mol.

Molecular Properties

Compound NameCID 89164331
PubChem CID89164331
Molecular FormulaC29H37BN6O4
Molecular Weight544.47 g/mol
Exact Mass544.30
IUPAC Name—
SMILES[B]c1cc(CNC(=O)C2(C(=O)NCc3c(CC)nc4c(cnn4CC)c3NC3CCOCC3)CC2)ccc1OC
InChIInChI=1S/C29H37BN6O4/c1-4-23-20(25(34-19-8-12-40-13-9-19)21-17-33-36(5-2)26(21)35-23)16-32-28(38)29(10-11-29)27(37)31-15-18-6-7-24(39-3)22(30)14-18/h6-7,14,17,19H,4-5,8-13,15-16H2,1-3H3,(H,31,37)(H,32,38)(H,34,35)
InChIKeyLTYHMJNVQGHCBT-UHFFFAOYSA-N
XLogP2.12
TPSA119.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.47
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 89164331?
The IUPAC name of CID 89164331 (CID 89164331) is not available.
What is the SMILES notation for CID 89164331?
The canonical SMILES for CID 89164331 is [B]c1cc(CNC(=O)C2(C(=O)NCc3c(CC)nc4c(cnn4CC)c3NC3CCOCC3)CC2)ccc1OC.
What is the InChIKey of CID 89164331?
The InChIKey is LTYHMJNVQGHCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37BN6O4/c1-4-23-20(25(34-19-8-12-40-13-9-19)21-17-33-36(5-2)26(21)35-23)16-32-28(38)29(10-11-29)27(37)31-15-18-6-7-24(39-3)22(30)14-18/h6-7,14,17,19H,4-5,8-13,15-16H2,1-3H3,(H,31,37)(H,32,38)(H,34,35).
What are the key properties of CID 89164331?
CID 89164331 has a molecular weight of 544.47 g/mol, XLogP of 2.12, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89164331 is sourced from PubChem (CID 89164331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).