CID 123751862

C21H28ClN3O2 — CID 123751862

IUPAC—
SMILES[3H]Cl.[H]/N=C(\OCC)c1cnc2c(c1NC1C3CC4CC1CC(O)(C4)C3)C=CC2
InChIInChI=1S/C21H27N3O2.ClH/c1-2-26-20(22)16-11-23-17-5-3-4-15(17)19(16)24-18-13-6-12-7-14(18)10-21(25,8-12)9-13;/h3-4,11-14,18,22,25H,2,5-10H2,1H3,(H,23,24);1H/b22-20-;/i/hT
InChIKeyPDIRRYJHDIUSNZ-PEFNVXHHSA-N
MW391.94 g/mol
LogP3.79
Rot. Bonds4

About CID 123751862

CID 123751862 (PubChem CID 123751862) has the molecular formula C21H28ClN3O2 and a molecular weight of 391.94 g/mol.

Molecular Properties

Compound NameCID 123751862
PubChem CID123751862
Molecular FormulaC21H28ClN3O2
Molecular Weight391.94 g/mol
Exact Mass391.20
IUPAC Name—
SMILES[3H]Cl.[H]/N=C(\OCC)c1cnc2c(c1NC1C3CC4CC1CC(O)(C4)C3)C=CC2
InChIInChI=1S/C21H27N3O2.ClH/c1-2-26-20(22)16-11-23-17-5-3-4-15(17)19(16)24-18-13-6-12-7-14(18)10-21(25,8-12)9-13;/h3-4,11-14,18,22,25H,2,5-10H2,1H3,(H,23,24);1H/b22-20-;/i/hT
InChIKeyPDIRRYJHDIUSNZ-PEFNVXHHSA-N
XLogP3.79
TPSA78.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.94
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 123751862?
The IUPAC name of CID 123751862 (CID 123751862) is not available.
What is the SMILES notation for CID 123751862?
The canonical SMILES for CID 123751862 is [3H]Cl.[H]/N=C(\OCC)c1cnc2c(c1NC1C3CC4CC1CC(O)(C4)C3)C=CC2.
What is the InChIKey of CID 123751862?
The InChIKey is PDIRRYJHDIUSNZ-PEFNVXHHSA-N. The full InChI is InChI=1S/C21H27N3O2.ClH/c1-2-26-20(22)16-11-23-17-5-3-4-15(17)19(16)24-18-13-6-12-7-14(18)10-21(25,8-12)9-13;/h3-4,11-14,18,22,25H,2,5-10H2,1H3,(H,23,24);1H/b22-20-;/i/hT.
What are the key properties of CID 123751862?
CID 123751862 has a molecular weight of 391.94 g/mol, XLogP of 3.79, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123751862 is sourced from PubChem (CID 123751862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).