tert-butyl N-[2-(6-chloro-4-methoxy-3-pyridinyl)-3-formyl-4-pyridinyl]carbamate

C17H18ClN3O4 — CID 171504505

IUPACtert-butyl N-[2-(6-chloro-4-methoxy-3-pyridinyl)-3-formyl-4-pyridinyl]carbamate
SMILESCOc1cc(Cl)ncc1-c1nccc(NC(=O)OC(C)(C)C)c1C=O
InChIInChI=1S/C17H18ClN3O4/c1-17(2,3)25-16(23)21-12-5-6-19-15(11(12)9-22)10-8-20-14(18)7-13(10)24-4/h5-9H,1-4H3,(H,19,21,23)
InChIKeyJCQFOLREASHMKS-UHFFFAOYSA-N
MW363.80 g/mol
LogP3.97
Rot. Bonds4

About tert-butyl N-[2-(6-chloro-4-methoxy-3-pyridinyl)-3-formyl-4-pyridinyl]carbamate

tert-butyl N-[2-(6-chloro-4-methoxy-3-pyridinyl)-3-formyl-4-pyridinyl]carbamate (PubChem CID 171504505) has the molecular formula C17H18ClN3O4 and a molecular weight of 363.80 g/mol. Its IUPAC name is tert-butyl N-[2-(6-chloro-4-methoxy-3-pyridinyl)-3-formyl-4-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(6-chloro-4-methoxy-3-pyridinyl)-3-formyl-4-pyridinyl]carbamate
PubChem CID171504505
Molecular FormulaC17H18ClN3O4
Molecular Weight363.80 g/mol
Exact Mass363.10
IUPAC Nametert-butyl N-[2-(6-chloro-4-methoxy-3-pyridinyl)-3-formyl-4-pyridinyl]carbamate
SMILESCOc1cc(Cl)ncc1-c1nccc(NC(=O)OC(C)(C)C)c1C=O
InChIInChI=1S/C17H18ClN3O4/c1-17(2,3)25-16(23)21-12-5-6-19-15(11(12)9-22)10-8-20-14(18)7-13(10)24-4/h5-9H,1-4H3,(H,19,21,23)
InChIKeyJCQFOLREASHMKS-UHFFFAOYSA-N
XLogP3.97
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.80
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[6-(difluoromethyl)-4-methoxy-3-pyridinyl]-3-formyl-4-pyridinyl]carbamate
CID 171504618
tert-butyl N-[2-[6-(difluoromethoxy)-4-methoxy-3-pyridinyl]-3-formyl-4-pyridinyl]carbamate
CID 171504533
tert-butyl N-(6-chloro-4-formyl-3-pyridinyl)carbamate
CID 58524401
tert-butyl N-(5-chloro-2-formyl-4-methoxyphenyl)carbamate
CID 84813438
tert-butyl 6-[3-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-2,3,4,5-tetrahydroazepine-1-carboxylate
CID 171504615
tert-butyl N-(2-fluoro-3-formyl-4-methoxyphenyl)carbamate
CID 84808640
tert-butyl N-(5-formyl-3-methoxy-2-pyridinyl)carbamate
CID 118956788
tert-butyl N-(5-formyl-2-methoxyphenyl)carbamate;methanol
CID 144638830
tert-butyl N-[6-chloro-4-(hydroxymethyl)-3-pyridinyl]carbamate
CID 131744150
tert-butyl N-(2-fluoro-3-formyl-4-methoxy-5-methylphenyl)carbamate
CID 84812678
tert-butyl N-(5-chloro-4-methoxy-2-methylphenyl)carbamate
CID 69097022
tert-butyl N-(4-formyl-2,6-dimethoxyphenyl)carbamate
CID 84812097

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(6-chloro-4-methoxy-3-pyridinyl)-3-formyl-4-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[2-(6-chloro-4-methoxy-3-pyridinyl)-3-formyl-4-pyridinyl]carbamate (CID 171504505) is tert-butyl N-[2-(6-chloro-4-methoxy-3-pyridinyl)-3-formyl-4-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(6-chloro-4-methoxy-3-pyridinyl)-3-formyl-4-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(6-chloro-4-methoxy-3-pyridinyl)-3-formyl-4-pyridinyl]carbamate is COc1cc(Cl)ncc1-c1nccc(NC(=O)OC(C)(C)C)c1C=O.
What is the InChIKey of tert-butyl N-[2-(6-chloro-4-methoxy-3-pyridinyl)-3-formyl-4-pyridinyl]carbamate?
The InChIKey is JCQFOLREASHMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O4/c1-17(2,3)25-16(23)21-12-5-6-19-15(11(12)9-22)10-8-20-14(18)7-13(10)24-4/h5-9H,1-4H3,(H,19,21,23).
What are the key properties of tert-butyl N-[2-(6-chloro-4-methoxy-3-pyridinyl)-3-formyl-4-pyridinyl]carbamate?
tert-butyl N-[2-(6-chloro-4-methoxy-3-pyridinyl)-3-formyl-4-pyridinyl]carbamate has a molecular weight of 363.80 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(6-chloro-4-methoxy-3-pyridinyl)-3-formyl-4-pyridinyl]carbamate is sourced from PubChem (CID 171504505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).