tert-butyl 2-[2-chloro-6-[5-methoxy-2-(methylcarbamoyl)-4-pyridinyl]-4-pyridinyl]-3-methylmorpholine-4-carboxylate

C23H29ClN4O5 — CID 176590951

IUPACtert-butyl 2-[2-chloro-6-[5-methoxy-2-(methylcarbamoyl)-4-pyridinyl]-4-pyridinyl]-3-methylmorpholine-4-carboxylate
SMILESCNC(=O)c1cc(-c2cc(C3OCCN(C(=O)OC(C)(C)C)C3C)cc(Cl)n2)c(OC)cn1
InChIInChI=1S/C23H29ClN4O5/c1-13-20(32-8-7-28(13)22(30)33-23(2,3)4)14-9-16(27-19(24)10-14)15-11-17(21(29)25-5)26-12-18(15)31-6/h9-13,20H,7-8H2,1-6H3,(H,25,29)
InChIKeyKERADZMWRMCEIG-UHFFFAOYSA-N
MW476.96 g/mol
LogP3.86
Rot. Bonds4

About tert-butyl 2-[2-chloro-6-[5-methoxy-2-(methylcarbamoyl)-4-pyridinyl]-4-pyridinyl]-3-methylmorpholine-4-carboxylate

tert-butyl 2-[2-chloro-6-[5-methoxy-2-(methylcarbamoyl)-4-pyridinyl]-4-pyridinyl]-3-methylmorpholine-4-carboxylate (PubChem CID 176590951) has the molecular formula C23H29ClN4O5 and a molecular weight of 476.96 g/mol. Its IUPAC name is tert-butyl 2-[2-chloro-6-[5-methoxy-2-(methylcarbamoyl)-4-pyridinyl]-4-pyridinyl]-3-methylmorpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-chloro-6-[5-methoxy-2-(methylcarbamoyl)-4-pyridinyl]-4-pyridinyl]-3-methylmorpholine-4-carboxylate
PubChem CID176590951
Molecular FormulaC23H29ClN4O5
Molecular Weight476.96 g/mol
Exact Mass476.18
IUPAC Nametert-butyl 2-[2-chloro-6-[5-methoxy-2-(methylcarbamoyl)-4-pyridinyl]-4-pyridinyl]-3-methylmorpholine-4-carboxylate
SMILESCNC(=O)c1cc(-c2cc(C3OCCN(C(=O)OC(C)(C)C)C3C)cc(Cl)n2)c(OC)cn1
InChIInChI=1S/C23H29ClN4O5/c1-13-20(32-8-7-28(13)22(30)33-23(2,3)4)14-9-16(27-19(24)10-14)15-11-17(21(29)25-5)26-12-18(15)31-6/h9-13,20H,7-8H2,1-6H3,(H,25,29)
InChIKeyKERADZMWRMCEIG-UHFFFAOYSA-N
XLogP3.86
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.96
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (1S,6R,7R)-7-[2-chloro-6-[6-(methylcarbamoyl)pyrimidin-4-yl]-4-pyridinyl]-8-oxa-10-azatricyclo[4.3.1.03,10]decane-3-carboxylate
CID 176676962
tert-butyl 2-[2-chloro-6-[6-(methylcarbamoyl)pyrimidin-4-yl]-4-pyridinyl]-6-(methoxymethyl)morpholine-4-carboxylate
CID 176590757
tert-butyl N-[4-methoxy-6-(methylcarbamoyl)-3-pyridinyl]carbamate
CID 178125649
tert-butyl (3S,5R)-3-[2-chloro-6-[6-(methylcarbamoyl)pyrimidin-4-yl]-4-pyridinyl]-5-(hydroxymethyl)piperazine-1-carboxylate
CID 176590804
tert-butyl 2-(2,6-dichloro-4-pyridinyl)azetidine-1-carboxylate
CID 170323359
tert-butyl 4-acetyl-3-(2-bromo-6-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 176590775
tert-butyl (2S)-2-(hydroxymethyl)-3-methylmorpholine-4-carboxylate
CID 175950110
tert-butyl 2-[[6-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate
CID 163299121
tert-butyl (3R)-4-[2-chloro-6-(methylcarbamoyl)-3-pyridinyl]-3-methylpiperazine-1-carboxylate
CID 178182435
tert-butyl (3R)-3-(5-amino-2-methoxycarbonyl-4-pyridinyl)morpholine-4-carboxylate
CID 177204743
tert-butyl (3S)-4-(2-amino-6-chloropyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 141408813
4-O-tert-butyl 3-O-methyl 2-methylmorpholine-3,4-dicarboxylate
CID 155291012

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-chloro-6-[5-methoxy-2-(methylcarbamoyl)-4-pyridinyl]-4-pyridinyl]-3-methylmorpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-[2-chloro-6-[5-methoxy-2-(methylcarbamoyl)-4-pyridinyl]-4-pyridinyl]-3-methylmorpholine-4-carboxylate (CID 176590951) is tert-butyl 2-[2-chloro-6-[5-methoxy-2-(methylcarbamoyl)-4-pyridinyl]-4-pyridinyl]-3-methylmorpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-chloro-6-[5-methoxy-2-(methylcarbamoyl)-4-pyridinyl]-4-pyridinyl]-3-methylmorpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[2-chloro-6-[5-methoxy-2-(methylcarbamoyl)-4-pyridinyl]-4-pyridinyl]-3-methylmorpholine-4-carboxylate is CNC(=O)c1cc(-c2cc(C3OCCN(C(=O)OC(C)(C)C)C3C)cc(Cl)n2)c(OC)cn1.
What is the InChIKey of tert-butyl 2-[2-chloro-6-[5-methoxy-2-(methylcarbamoyl)-4-pyridinyl]-4-pyridinyl]-3-methylmorpholine-4-carboxylate?
The InChIKey is KERADZMWRMCEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O5/c1-13-20(32-8-7-28(13)22(30)33-23(2,3)4)14-9-16(27-19(24)10-14)15-11-17(21(29)25-5)26-12-18(15)31-6/h9-13,20H,7-8H2,1-6H3,(H,25,29).
What are the key properties of tert-butyl 2-[2-chloro-6-[5-methoxy-2-(methylcarbamoyl)-4-pyridinyl]-4-pyridinyl]-3-methylmorpholine-4-carboxylate?
tert-butyl 2-[2-chloro-6-[5-methoxy-2-(methylcarbamoyl)-4-pyridinyl]-4-pyridinyl]-3-methylmorpholine-4-carboxylate has a molecular weight of 476.96 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-chloro-6-[5-methoxy-2-(methylcarbamoyl)-4-pyridinyl]-4-pyridinyl]-3-methylmorpholine-4-carboxylate is sourced from PubChem (CID 176590951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).