ethyl 4-[2-[4-(2,8-diazaspiro[4.5]decane-8-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C29H35N7O3 — CID 121434783

IUPACethyl 4-[2-[4-(2,8-diazaspiro[4.5]decane-8-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCOC(=O)N1CC=C(c2cccn3nc(Nc4ccc(C(=O)N5CCC6(CCNC6)CC5)cc4)nc23)CC1
InChIInChI=1S/C29H35N7O3/c1-2-39-28(38)35-16-9-21(10-17-35)24-4-3-15-36-25(24)32-27(33-36)31-23-7-5-22(6-8-23)26(37)34-18-12-29(13-19-34)11-14-30-20-29/h3-9,15,30H,2,10-14,16-20H2,1H3,(H,31,33)
InChIKeyAPTSXFMSDLOINH-UHFFFAOYSA-N
MW529.65 g/mol
LogP3.93
Rot. Bonds5

About ethyl 4-[2-[4-(2,8-diazaspiro[4.5]decane-8-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

ethyl 4-[2-[4-(2,8-diazaspiro[4.5]decane-8-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 121434783) has the molecular formula C29H35N7O3 and a molecular weight of 529.65 g/mol. Its IUPAC name is ethyl 4-[2-[4-(2,8-diazaspiro[4.5]decane-8-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[4-(2,8-diazaspiro[4.5]decane-8-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID121434783
Molecular FormulaC29H35N7O3
Molecular Weight529.65 g/mol
Exact Mass529.28
IUPAC Nameethyl 4-[2-[4-(2,8-diazaspiro[4.5]decane-8-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCOC(=O)N1CC=C(c2cccn3nc(Nc4ccc(C(=O)N5CCC6(CCNC6)CC5)cc4)nc23)CC1
InChIInChI=1S/C29H35N7O3/c1-2-39-28(38)35-16-9-21(10-17-35)24-4-3-15-36-25(24)32-27(33-36)31-23-7-5-22(6-8-23)26(37)34-18-12-29(13-19-34)11-14-30-20-29/h3-9,15,30H,2,10-14,16-20H2,1H3,(H,31,33)
InChIKeyAPTSXFMSDLOINH-UHFFFAOYSA-N
XLogP3.93
TPSA104.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.65
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[2-[4-(2,8-diazaspiro[4.5]decane-8-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-(2,8-diazaspiro[4.5]decane-8-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[4-(2,8-diazaspiro[4.5]decane-8-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 121434783) is ethyl 4-[2-[4-(2,8-diazaspiro[4.5]decane-8-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[4-(2,8-diazaspiro[4.5]decane-8-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[4-(2,8-diazaspiro[4.5]decane-8-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CCOC(=O)N1CC=C(c2cccn3nc(Nc4ccc(C(=O)N5CCC6(CCNC6)CC5)cc4)nc23)CC1.
What is the InChIKey of ethyl 4-[2-[4-(2,8-diazaspiro[4.5]decane-8-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is APTSXFMSDLOINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O3/c1-2-39-28(38)35-16-9-21(10-17-35)24-4-3-15-36-25(24)32-27(33-36)31-23-7-5-22(6-8-23)26(37)34-18-12-29(13-19-34)11-14-30-20-29/h3-9,15,30H,2,10-14,16-20H2,1H3,(H,31,33).
What are the key properties of ethyl 4-[2-[4-(2,8-diazaspiro[4.5]decane-8-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
ethyl 4-[2-[4-(2,8-diazaspiro[4.5]decane-8-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 529.65 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[4-(2,8-diazaspiro[4.5]decane-8-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 121434783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).