CID 153399168

C16H19AlN4O3 — CID 153399168

IUPAC—
SMILESCC(C)(C)OC(=O)N1Cc2nc3cnccc3cc2C(NO[Al])C1
InChIInChI=1S/C16H19N4O3.Al/c1-16(2,3)23-15(21)20-8-13-11(14(9-20)19-22)6-10-4-5-17-7-12(10)18-13;/h4-7,14,19H,8-9H2,1-3H3;/q-1;+1
InChIKeyOELTYPGAECEYAJ-UHFFFAOYSA-N
MW342.34 g/mol
LogP2.03
Rot. Bonds2

About CID 153399168

CID 153399168 (PubChem CID 153399168) has the molecular formula C16H19AlN4O3 and a molecular weight of 342.34 g/mol.

Molecular Properties

Compound NameCID 153399168
PubChem CID153399168
Molecular FormulaC16H19AlN4O3
Molecular Weight342.34 g/mol
Exact Mass342.13
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1Cc2nc3cnccc3cc2C(NO[Al])C1
InChIInChI=1S/C16H19N4O3.Al/c1-16(2,3)23-15(21)20-8-13-11(14(9-20)19-22)6-10-4-5-17-7-12(10)18-13;/h4-7,14,19H,8-9H2,1-3H3;/q-1;+1
InChIKeyOELTYPGAECEYAJ-UHFFFAOYSA-N
XLogP2.03
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl 3-[3-(aminomethyl)-4-pyridinyl]pyrrolidine-1-carboxylate
CID 115051214
tert-butyl (3R)-4-(isoquinolin-6-ylmethyl)-3-methyl-1,4-diazonane-1-carboxylate
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tert-butyl (3R)-3-pyridin-4-ylpyrrolidine-1-carboxylate
CID 86336206
tert-butyl 5-amino-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate
CID 71700032
tert-butyl 3-pyridin-4-ylpiperidine-1-carboxylate
CID 164734560
tert-butyl 3-[[(1S)-1-pyridin-4-ylethyl]amino]azetidine-1-carboxylate
CID 81405804
tert-butyl (3S)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate
CID 124566469
tert-butyl (3S,5R)-4-(isoquinolin-6-ylmethyl)-3,5-dimethyl-1,4-diazepane-1-carboxylate
CID 58080805
tert-butyl 3-[(4-methyl-3-pyridinyl)amino]piperidine-1-carboxylate
CID 63329515
tert-butyl 4-(4-cyano-3-pyridinyl)piperidine-1-carboxylate
CID 175285098

Frequently Asked Questions

What is the IUPAC name of CID 153399168?
The IUPAC name of CID 153399168 (CID 153399168) is not available.
What is the SMILES notation for CID 153399168?
The canonical SMILES for CID 153399168 is CC(C)(C)OC(=O)N1Cc2nc3cnccc3cc2C(NO[Al])C1.
What is the InChIKey of CID 153399168?
The InChIKey is OELTYPGAECEYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N4O3.Al/c1-16(2,3)23-15(21)20-8-13-11(14(9-20)19-22)6-10-4-5-17-7-12(10)18-13;/h4-7,14,19H,8-9H2,1-3H3;/q-1;+1.
What are the key properties of CID 153399168?
CID 153399168 has a molecular weight of 342.34 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153399168 is sourced from PubChem (CID 153399168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).