CID 8609975

C21H23N4O2+ — CID 8609975

IUPAC—
SMILESC[C@H]1CO[C@@]2([NH+]=C(N)[C@@]3(C#N)C4(CCC(c5ccccc5)CC4)[C@@]23C#N)O1
InChIInChI=1S/C21H22N4O2/c1-14-11-26-21(27-14)20(13-23)18(19(20,12-22)17(24)25-21)9-7-16(8-10-18)15-5-3-2-4-6-15/h2-6,14,16H,7-11H2,1H3,(H2,24,25)/p+1/t14-,16?,18?,19-,20+,21+/m0/s1
InChIKeyNTZMNGGJIFHZCR-ZNZUWACASA-O
MW363.44 g/mol
LogP0.90
Rot. Bonds1

About CID 8609975

CID 8609975 (PubChem CID 8609975) has the molecular formula C21H23N4O2+ and a molecular weight of 363.44 g/mol.

Molecular Properties

Compound NameCID 8609975
PubChem CID8609975
Molecular FormulaC21H23N4O2+
Molecular Weight363.44 g/mol
Exact Mass363.18
IUPAC Name—
SMILESC[C@H]1CO[C@@]2([NH+]=C(N)[C@@]3(C#N)C4(CCC(c5ccccc5)CC4)[C@@]23C#N)O1
InChIInChI=1S/C21H22N4O2/c1-14-11-26-21(27-14)20(13-23)18(19(20,12-22)17(24)25-21)9-7-16(8-10-18)15-5-3-2-4-6-15/h2-6,14,16H,7-11H2,1H3,(H2,24,25)/p+1/t14-,16?,18?,19-,20+,21+/m0/s1
InChIKeyNTZMNGGJIFHZCR-ZNZUWACASA-O
XLogP0.90
TPSA106.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of CID 8609975?
The IUPAC name of CID 8609975 (CID 8609975) is not available.
What is the SMILES notation for CID 8609975?
The canonical SMILES for CID 8609975 is C[C@H]1CO[C@@]2([NH+]=C(N)[C@@]3(C#N)C4(CCC(c5ccccc5)CC4)[C@@]23C#N)O1.
What is the InChIKey of CID 8609975?
The InChIKey is NTZMNGGJIFHZCR-ZNZUWACASA-O. The full InChI is InChI=1S/C21H22N4O2/c1-14-11-26-21(27-14)20(13-23)18(19(20,12-22)17(24)25-21)9-7-16(8-10-18)15-5-3-2-4-6-15/h2-6,14,16H,7-11H2,1H3,(H2,24,25)/p+1/t14-,16?,18?,19-,20+,21+/m0/s1.
What are the key properties of CID 8609975?
CID 8609975 has a molecular weight of 363.44 g/mol, XLogP of 0.90, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 8609975 is sourced from PubChem (CID 8609975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).