CID 161412221

C66H75N21O3 — CID 161412221

IUPAC—
SMILESC[C@@H]1c2oncc2C[C@]2(C)c3nc(-c4ccccc4)n(-c4nnn(C)n4)c3CC[C@@H]12.[3H][3H].[3H][3H].[3H][3H].[3H][3H].[C-]#[N+]C1=C(O)[C@@H](C)[C@@H]2CCc3c(nc(-c4ccccc4)n3-c3nnn(C)n3)[C@@]2(C)C1.[C-]#[N+]C1=C[C@]2(C)c3nc(-c4ccccc4)n(-c4nnn(C)n4)c3CC[C@H]2[C@H](C)C1=O
InChIInChI=1S/2C22H23N7O.C22H21N7O.4H2/c1-13-16-9-10-17-19(22(16,2)11-15-12-23-30-18(13)15)24-20(14-7-5-4-6-8-14)29(17)21-25-27-28(3)26-21;2*1-13-15-10-11-17-19(22(15,2)12-16(23-3)18(13)30)24-20(14-8-6-5-7-9-14)29(17)21-25-27-28(4)26-21;;;;/h4-8,12-13,16H,9-11H2,1-3H3;5-9,13,15,30H,10-12H2,1-2,4H3;5-9,12-13,15H,10-11H2,1-2,4H3;4*1H/t13-,16-,22-;2*13-,15-,22-;;;;/m000..../s1/i;;;4*1+2T
InChIKeyVVPSITOVCMNALZ-LQUWJTNSSA-N
MW1226.53 g/mol
LogP10.73
Rot. Bonds6

About CID 161412221

CID 161412221 (PubChem CID 161412221) has the molecular formula C66H75N21O3 and a molecular weight of 1226.53 g/mol.

Molecular Properties

Compound NameCID 161412221
PubChem CID161412221
Molecular FormulaC66H75N21O3
Molecular Weight1226.53 g/mol
Exact Mass1225.70
IUPAC Name—
SMILESC[C@@H]1c2oncc2C[C@]2(C)c3nc(-c4ccccc4)n(-c4nnn(C)n4)c3CC[C@@H]12.[3H][3H].[3H][3H].[3H][3H].[3H][3H].[C-]#[N+]C1=C(O)[C@@H](C)[C@@H]2CCc3c(nc(-c4ccccc4)n3-c3nnn(C)n3)[C@@]2(C)C1.[C-]#[N+]C1=C[C@]2(C)c3nc(-c4ccccc4)n(-c4nnn(C)n4)c3CC[C@H]2[C@H](C)C1=O
InChIInChI=1S/2C22H23N7O.C22H21N7O.4H2/c1-13-16-9-10-17-19(22(16,2)11-15-12-23-30-18(13)15)24-20(14-7-5-4-6-8-14)29(17)21-25-27-28(3)26-21;2*1-13-15-10-11-17-19(22(15,2)12-16(23-3)18(13)30)24-20(14-8-6-5-7-9-14)29(17)21-25-27-28(4)26-21;;;;/h4-8,12-13,16H,9-11H2,1-3H3;5-9,13,15,30H,10-12H2,1-2,4H3;5-9,12-13,15H,10-11H2,1-2,4H3;4*1H/t13-,16-,22-;2*13-,15-,22-;;;;/m000..../s1/i;;;4*1+2T
InChIKeyVVPSITOVCMNALZ-LQUWJTNSSA-N
XLogP10.73
TPSA256.31 Ų
H-Bond Donors1
H-Bond Acceptors22
Rotatable Bonds6
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001226.53
LogP ≤ 510.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze CID 161412221 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 161412221?
The IUPAC name of CID 161412221 (CID 161412221) is not available.
What is the SMILES notation for CID 161412221?
The canonical SMILES for CID 161412221 is C[C@@H]1c2oncc2C[C@]2(C)c3nc(-c4ccccc4)n(-c4nnn(C)n4)c3CC[C@@H]12.[3H][3H].[3H][3H].[3H][3H].[3H][3H].[C-]#[N+]C1=C(O)[C@@H](C)[C@@H]2CCc3c(nc(-c4ccccc4)n3-c3nnn(C)n3)[C@@]2(C)C1.[C-]#[N+]C1=C[C@]2(C)c3nc(-c4ccccc4)n(-c4nnn(C)n4)c3CC[C@H]2[C@H](C)C1=O.
What is the InChIKey of CID 161412221?
The InChIKey is VVPSITOVCMNALZ-LQUWJTNSSA-N. The full InChI is InChI=1S/2C22H23N7O.C22H21N7O.4H2/c1-13-16-9-10-17-19(22(16,2)11-15-12-23-30-18(13)15)24-20(14-7-5-4-6-8-14)29(17)21-25-27-28(3)26-21;2*1-13-15-10-11-17-19(22(15,2)12-16(23-3)18(13)30)24-20(14-8-6-5-7-9-14)29(17)21-25-27-28(4)26-21;;;;/h4-8,12-13,16H,9-11H2,1-3H3;5-9,13,15,30H,10-12H2,1-2,4H3;5-9,12-13,15H,10-11H2,1-2,4H3;4*1H/t13-,16-,22-;2*13-,15-,22-;;;;/m000..../s1/i;;;4*1+2T.
What are the key properties of CID 161412221?
CID 161412221 has a molecular weight of 1226.53 g/mol, XLogP of 10.73, 6 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161412221 is sourced from PubChem (CID 161412221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).