CID 174105147

C23H26BN5O — CID 174105147

IUPAC—
SMILES[B]C1(Cn2cc(C=C)cn2)CCN(C(=O)c2cccnc2C(=C/C=C)/N=C/C)CC1
InChIInChI=1S/C23H26BN5O/c1-4-8-20(25-6-3)21-19(9-7-12-26-21)22(30)28-13-10-23(24,11-14-28)17-29-16-18(5-2)15-27-29/h4-9,12,15-16H,1-2,10-11,13-14,17H2,3H3/b20-8-,25-6+
InChIKeyHFMPFTVDQBJEHT-WTKZPWNDSA-N
MW399.31 g/mol
LogP3.80
Rot. Bonds7

About CID 174105147

CID 174105147 (PubChem CID 174105147) has the molecular formula C23H26BN5O and a molecular weight of 399.31 g/mol.

Molecular Properties

Compound NameCID 174105147
PubChem CID174105147
Molecular FormulaC23H26BN5O
Molecular Weight399.31 g/mol
Exact Mass399.22
IUPAC Name—
SMILES[B]C1(Cn2cc(C=C)cn2)CCN(C(=O)c2cccnc2C(=C/C=C)/N=C/C)CC1
InChIInChI=1S/C23H26BN5O/c1-4-8-20(25-6-3)21-19(9-7-12-26-21)22(30)28-13-10-23(24,11-14-28)17-29-16-18(5-2)15-27-29/h4-9,12,15-16H,1-2,10-11,13-14,17H2,3H3/b20-8-,25-6+
InChIKeyHFMPFTVDQBJEHT-WTKZPWNDSA-N
XLogP3.80
TPSA63.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.31
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 174105147?
The IUPAC name of CID 174105147 (CID 174105147) is not available.
What is the SMILES notation for CID 174105147?
The canonical SMILES for CID 174105147 is [B]C1(Cn2cc(C=C)cn2)CCN(C(=O)c2cccnc2C(=C/C=C)/N=C/C)CC1.
What is the InChIKey of CID 174105147?
The InChIKey is HFMPFTVDQBJEHT-WTKZPWNDSA-N. The full InChI is InChI=1S/C23H26BN5O/c1-4-8-20(25-6-3)21-19(9-7-12-26-21)22(30)28-13-10-23(24,11-14-28)17-29-16-18(5-2)15-27-29/h4-9,12,15-16H,1-2,10-11,13-14,17H2,3H3/b20-8-,25-6+.
What are the key properties of CID 174105147?
CID 174105147 has a molecular weight of 399.31 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174105147 is sourced from PubChem (CID 174105147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).