tert-butyl (2S,3S)-2-[(8-amino-6-chloro-2,7-naphthyridin-3-yl)carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate

C20H24ClN5O3 — CID 139468916

IUPACtert-butyl (2S,3S)-2-[(8-amino-6-chloro-2,7-naphthyridin-3-yl)carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@]2(C[C@@H]2C(=O)Nc2cc3cc(Cl)nc(N)c3cn2)C1
InChIInChI=1S/C20H24ClN5O3/c1-19(2,3)29-18(28)26-5-4-20(10-26)8-13(20)17(27)25-15-7-11-6-14(21)24-16(22)12(11)9-23-15/h6-7,9,13H,4-5,8,10H2,1-3H3,(H2,22,24)(H,23,25,27)/t13-,20+/m1/s1
InChIKeyARSUABBVANBOHP-XCLFUZPHSA-N
MW417.90 g/mol
LogP3.45
Rot. Bonds2

About tert-butyl (2S,3S)-2-[(8-amino-6-chloro-2,7-naphthyridin-3-yl)carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate

tert-butyl (2S,3S)-2-[(8-amino-6-chloro-2,7-naphthyridin-3-yl)carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate (PubChem CID 139468916) has the molecular formula C20H24ClN5O3 and a molecular weight of 417.90 g/mol. Its IUPAC name is tert-butyl (2S,3S)-2-[(8-amino-6-chloro-2,7-naphthyridin-3-yl)carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-2-[(8-amino-6-chloro-2,7-naphthyridin-3-yl)carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate
PubChem CID139468916
Molecular FormulaC20H24ClN5O3
Molecular Weight417.90 g/mol
Exact Mass417.16
IUPAC Nametert-butyl (2S,3S)-2-[(8-amino-6-chloro-2,7-naphthyridin-3-yl)carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@]2(C[C@@H]2C(=O)Nc2cc3cc(Cl)nc(N)c3cn2)C1
InChIInChI=1S/C20H24ClN5O3/c1-19(2,3)29-18(28)26-5-4-20(10-26)8-13(20)17(27)25-15-7-11-6-14(21)24-16(22)12(11)9-23-15/h6-7,9,13H,4-5,8,10H2,1-3H3,(H2,22,24)(H,23,25,27)/t13-,20+/m1/s1
InChIKeyARSUABBVANBOHP-XCLFUZPHSA-N
XLogP3.45
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.90
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

trans-(1S,2S)-N-(8-amino-6-chloro-2,7-naphthyridin-3-yl)-2-(trifluoromethyl)cyclopropane-1-carboxamide
CID 139468983
(2S,3R)-N-[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]-5-methylsulfonyl-5-azaspiro[2.4]heptane-2-carboxamide
CID 157415108
tert-butyl 2-[[6-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate
CID 163299121
tert-butyl 6-[(6,8-dichloro-2,7-naphthyridin-3-yl)carbamoyl]-2-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 135344806
tert-butyl N-[5-[1-amino-6-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-2,7-naphthyridin-3-yl]-4-methyl-2-pyridinyl]carbamate
CID 139468624
tert-butyl 4-(2,6-dichloro-4-pyridinyl)-4-methylpiperidine-1-carboxylate
CID 122503159
(2R,3R)-N-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-6-oxo-7-azaspiro[2.6]nonane-2-carboxamide
CID 139468767
trans-(1R,2R)-N-(8-amino-6-chloro-2,7-naphthyridin-3-yl)-2-pyridin-3-ylcyclopropane-1-carboxamide
CID 135344396
tert-butyl 7-(3-amino-6-chloropyridazin-4-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 168901631
tert-butyl (2S,3R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-azaspiro[2.4]heptane-5-carboxylate
CID 163339374
tert-butyl 4-[8-chloro-3-[(2-cyanocyclopropanecarbonyl)amino]isoquinolin-6-yl]-3-methyl-5-oxopiperazine-1-carboxylate
CID 135343107
tert-butyl 4-[(6-chloro-2-methylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 121204750

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-2-[(8-amino-6-chloro-2,7-naphthyridin-3-yl)carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-2-[(8-amino-6-chloro-2,7-naphthyridin-3-yl)carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate (CID 139468916) is tert-butyl (2S,3S)-2-[(8-amino-6-chloro-2,7-naphthyridin-3-yl)carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-2-[(8-amino-6-chloro-2,7-naphthyridin-3-yl)carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-2-[(8-amino-6-chloro-2,7-naphthyridin-3-yl)carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate is CC(C)(C)OC(=O)N1CC[C@]2(C[C@@H]2C(=O)Nc2cc3cc(Cl)nc(N)c3cn2)C1.
What is the InChIKey of tert-butyl (2S,3S)-2-[(8-amino-6-chloro-2,7-naphthyridin-3-yl)carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate?
The InChIKey is ARSUABBVANBOHP-XCLFUZPHSA-N. The full InChI is InChI=1S/C20H24ClN5O3/c1-19(2,3)29-18(28)26-5-4-20(10-26)8-13(20)17(27)25-15-7-11-6-14(21)24-16(22)12(11)9-23-15/h6-7,9,13H,4-5,8,10H2,1-3H3,(H2,22,24)(H,23,25,27)/t13-,20+/m1/s1.
What are the key properties of tert-butyl (2S,3S)-2-[(8-amino-6-chloro-2,7-naphthyridin-3-yl)carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate?
tert-butyl (2S,3S)-2-[(8-amino-6-chloro-2,7-naphthyridin-3-yl)carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate has a molecular weight of 417.90 g/mol, XLogP of 3.45, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-2-[(8-amino-6-chloro-2,7-naphthyridin-3-yl)carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate is sourced from PubChem (CID 139468916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).