CID 162016125

C30H39N8O6+ — CID 162016125

IUPAC—
SMILESCC(C)(C)OC(=O)N1CCO[C@@H](c2nc3ncccc3[nH]2)C1.CC(C)(C)OC(=O)N1C[CH+]O[C@H](c2nc3ncccc3[nH]2)C1
InChIInChI=1S/C15H20N4O3.C15H19N4O3/c2*1-15(2,3)22-14(20)19-7-8-21-11(9-19)13-17-10-5-4-6-16-12(10)18-13/h4-6,11H,7-9H2,1-3H3,(H,16,17,18);4-6,8,11H,7,9H2,1-3H3,(H,16,17,18)/q;+1/t2*11-/m10/s1
InChIKeyYUCZNTWFDFCNFI-FGYXOPSTSA-N
MW607.69 g/mol
LogP4.69
Rot. Bonds2

About CID 162016125

CID 162016125 (PubChem CID 162016125) has the molecular formula C30H39N8O6+ and a molecular weight of 607.69 g/mol.

Molecular Properties

Compound NameCID 162016125
PubChem CID162016125
Molecular FormulaC30H39N8O6+
Molecular Weight607.69 g/mol
Exact Mass607.30
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1CCO[C@@H](c2nc3ncccc3[nH]2)C1.CC(C)(C)OC(=O)N1C[CH+]O[C@H](c2nc3ncccc3[nH]2)C1
InChIInChI=1S/C15H20N4O3.C15H19N4O3/c2*1-15(2,3)22-14(20)19-7-8-21-11(9-19)13-17-10-5-4-6-16-12(10)18-13/h4-6,11H,7-9H2,1-3H3,(H,16,17,18);4-6,8,11H,7,9H2,1-3H3,(H,16,17,18)/q;+1/t2*11-/m10/s1
InChIKeyYUCZNTWFDFCNFI-FGYXOPSTSA-N
XLogP4.69
TPSA160.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.69
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(1H-imidazo[4,5-b]pyridin-2-yl)piperidine-1-carboxylate
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(3,4-dimethylphenyl)methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate
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tert-butyl 3-[1H-imidazo[4,5-b]pyridin-2-yl(methyl)amino]pyrrolidine-1-carboxylate
CID 71647129
tert-butyl (2R)-2-(4-deuterio-2-pyridinyl)morpholine-4-carboxylate
CID 176629684
tert-butyl (2S)-2-(6-amino-2-pyridinyl)morpholine-4-carboxylate
CID 129322939
tert-butyl 2-pyridin-3-ylmorpholine-4-carboxylate
CID 16737894
tert-butyl 2-(1-methylpyrrolo[3,2-b]pyridin-2-yl)morpholine-4-carboxylate
CID 152901440
tert-butyl 2-(2-aminopyrimidin-4-yl)morpholine-4-carboxylate
CID 172992087
tert-butyl 2-phenylmorpholine-4-carboxylate
CID 58315777
tert-butyl 4-(1H-imidazo[4,5-b]pyridin-2-yloxymethyl)piperidine-1-carboxylate
CID 71630338
tert-butyl (3R)-3-[(1H-imidazo[4,5-b]pyridin-2-ylamino)methyl]piperidine-1-carboxylate
CID 97172312
tert-butyl (2R)-2-[3-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)phenyl]morpholine-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of CID 162016125?
The IUPAC name of CID 162016125 (CID 162016125) is not available.
What is the SMILES notation for CID 162016125?
The canonical SMILES for CID 162016125 is CC(C)(C)OC(=O)N1CCO[C@@H](c2nc3ncccc3[nH]2)C1.CC(C)(C)OC(=O)N1C[CH+]O[C@H](c2nc3ncccc3[nH]2)C1.
What is the InChIKey of CID 162016125?
The InChIKey is YUCZNTWFDFCNFI-FGYXOPSTSA-N. The full InChI is InChI=1S/C15H20N4O3.C15H19N4O3/c2*1-15(2,3)22-14(20)19-7-8-21-11(9-19)13-17-10-5-4-6-16-12(10)18-13/h4-6,11H,7-9H2,1-3H3,(H,16,17,18);4-6,8,11H,7,9H2,1-3H3,(H,16,17,18)/q;+1/t2*11-/m10/s1.
What are the key properties of CID 162016125?
CID 162016125 has a molecular weight of 607.69 g/mol, XLogP of 4.69, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162016125 is sourced from PubChem (CID 162016125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).