CID 136593990

C21H25BN5O3 — CID 136593990

IUPAC—
SMILESC[B]c1cnn2c(NCCCNC(=O)C3CCOC3)cc(-c3ccccc3O)nc12
InChIInChI=1S/C21H25BN5O3/c1-22-16-12-25-27-19(23-8-4-9-24-21(29)14-7-10-30-13-14)11-17(26-20(16)27)15-5-2-3-6-18(15)28/h2-3,5-6,11-12,14,23,28H,4,7-10,13H2,1H3,(H,24,29)
InChIKeyBTCQNCUXFSDWCA-UHFFFAOYSA-N
MW406.28 g/mol
LogP1.43
Rot. Bonds8

About CID 136593990

CID 136593990 (PubChem CID 136593990) has the molecular formula C21H25BN5O3 and a molecular weight of 406.28 g/mol.

Molecular Properties

Compound NameCID 136593990
PubChem CID136593990
Molecular FormulaC21H25BN5O3
Molecular Weight406.28 g/mol
Exact Mass406.21
IUPAC Name—
SMILESC[B]c1cnn2c(NCCCNC(=O)C3CCOC3)cc(-c3ccccc3O)nc12
InChIInChI=1S/C21H25BN5O3/c1-22-16-12-25-27-19(23-8-4-9-24-21(29)14-7-10-30-13-14)11-17(26-20(16)27)15-5-2-3-6-18(15)28/h2-3,5-6,11-12,14,23,28H,4,7-10,13H2,1H3,(H,24,29)
InChIKeyBTCQNCUXFSDWCA-UHFFFAOYSA-N
XLogP1.43
TPSA100.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 136593990?
The IUPAC name of CID 136593990 (CID 136593990) is not available.
What is the SMILES notation for CID 136593990?
The canonical SMILES for CID 136593990 is C[B]c1cnn2c(NCCCNC(=O)C3CCOC3)cc(-c3ccccc3O)nc12.
What is the InChIKey of CID 136593990?
The InChIKey is BTCQNCUXFSDWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BN5O3/c1-22-16-12-25-27-19(23-8-4-9-24-21(29)14-7-10-30-13-14)11-17(26-20(16)27)15-5-2-3-6-18(15)28/h2-3,5-6,11-12,14,23,28H,4,7-10,13H2,1H3,(H,24,29).
What are the key properties of CID 136593990?
CID 136593990 has a molecular weight of 406.28 g/mol, XLogP of 1.43, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 136593990 is sourced from PubChem (CID 136593990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).