methyl 4-[2-(5-chloro-2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethynyl]pyridine-2-carboxylate

C23H18ClN5O3 — CID 10503614

IUPACmethyl 4-[2-(5-chloro-2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethynyl]pyridine-2-carboxylate
SMILESCCN1c2ncc(C#Cc3ccnc(C(=O)OC)c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIInChI=1S/C23H18ClN5O3/c1-4-29-20-16(22(30)28(2)18-7-8-19(24)27-21(18)29)11-15(13-26-20)6-5-14-9-10-25-17(12-14)23(31)32-3/h7-13H,4H2,1-3H3
InChIKeyZRSUDGMSJUVBNE-UHFFFAOYSA-N
MW447.88 g/mol
LogP3.46
Rot. Bonds2

About methyl 4-[2-(5-chloro-2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethynyl]pyridine-2-carboxylate

methyl 4-[2-(5-chloro-2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethynyl]pyridine-2-carboxylate (PubChem CID 10503614) has the molecular formula C23H18ClN5O3 and a molecular weight of 447.88 g/mol. Its IUPAC name is methyl 4-[2-(5-chloro-2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethynyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(5-chloro-2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethynyl]pyridine-2-carboxylate
PubChem CID10503614
Molecular FormulaC23H18ClN5O3
Molecular Weight447.88 g/mol
Exact Mass447.11
IUPAC Namemethyl 4-[2-(5-chloro-2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethynyl]pyridine-2-carboxylate
SMILESCCN1c2ncc(C#Cc3ccnc(C(=O)OC)c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIInChI=1S/C23H18ClN5O3/c1-4-29-20-16(22(30)28(2)18-7-8-19(24)27-21(18)29)11-15(13-26-20)6-5-14-9-10-25-17(12-14)23(31)32-3/h7-13H,4H2,1-3H3
InChIKeyZRSUDGMSJUVBNE-UHFFFAOYSA-N
XLogP3.46
TPSA88.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.88
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[2-(5-chloro-2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethynyl]pyridine-2-carboxylate with MolForge

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Related Compounds

4-(2-{5-Chloro-2-ethyl-9-methyl-10-oxo-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-13-yl}ethyl)pyridine-2-carboxylic acid
CID 470750
Methyl 4-(2-{5-chloro-2-ethyl-9-methyl-10-oxo-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-13-yl}ethyl)pyridine-2-carboxylate
CID 470759
5-Chloro-2-ethyl-13-{2-[2-(hydroxymethyl)pyridin-4-yl]ethyl}-9-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
CID 470760
4-(2-{5-Chloro-2-ethyl-9-methyl-10-oxo-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-13-yl}ethyl)pyridine-2-carboxamide
CID 470763
methyl 6-chloro-3-[[(1R)-1-[6-[(4S)-4-[(3-fluoro-4-pyridinyl)methyl]-2-oxo-1,3-oxazolidin-3-yl]-4-methyl-2-pyridinyl]ethyl]amino]pyridine-2-carboxylate
CID 176297448
6-[4-[5-(4-Chloro-3-fluoroanilino)-6-(methoxymethyl)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid
CID 177322624
Methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-propylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate
CID 177322711
Methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-propan-2-ylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate
CID 177322750
Methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-(methoxymethyl)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate
CID 177322823
Methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-methylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate
CID 177322921
Methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-ethylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate
CID 177322966
Methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-(2-methylpropyl)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate
CID 177322996

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(5-chloro-2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethynyl]pyridine-2-carboxylate?
The IUPAC name of methyl 4-[2-(5-chloro-2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethynyl]pyridine-2-carboxylate (CID 10503614) is methyl 4-[2-(5-chloro-2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethynyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[2-(5-chloro-2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethynyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 4-[2-(5-chloro-2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethynyl]pyridine-2-carboxylate is CCN1c2ncc(C#Cc3ccnc(C(=O)OC)c3)cc2C(=O)N(C)c2ccc(Cl)nc21.
What is the InChIKey of methyl 4-[2-(5-chloro-2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethynyl]pyridine-2-carboxylate?
The InChIKey is ZRSUDGMSJUVBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5O3/c1-4-29-20-16(22(30)28(2)18-7-8-19(24)27-21(18)29)11-15(13-26-20)6-5-14-9-10-25-17(12-14)23(31)32-3/h7-13H,4H2,1-3H3.
What are the key properties of methyl 4-[2-(5-chloro-2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethynyl]pyridine-2-carboxylate?
methyl 4-[2-(5-chloro-2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethynyl]pyridine-2-carboxylate has a molecular weight of 447.88 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(5-chloro-2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethynyl]pyridine-2-carboxylate is sourced from PubChem (CID 10503614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).