9-[1-(5-amino-2-chloropyridine-4-carbonyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one

C21H29ClN4O3 — CID 89278638

IUPAC9-[1-(5-amino-2-chloropyridine-4-carbonyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one
SMILESCC1(C)CC2(CCCN(C3CCN(C(=O)c4cc(Cl)ncc4N)CC3)C2)C(=O)O1
InChIInChI=1S/C21H29ClN4O3/c1-20(2)12-21(19(28)29-20)6-3-7-26(13-21)14-4-8-25(9-5-14)18(27)15-10-17(22)24-11-16(15)23/h10-11,14H,3-9,12-13,23H2,1-2H3
InChIKeyYRBNGXZOINLWIW-UHFFFAOYSA-N
MW420.94 g/mol
LogP2.73
Rot. Bonds2

About 9-[1-(5-amino-2-chloropyridine-4-carbonyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one

9-[1-(5-amino-2-chloropyridine-4-carbonyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one (PubChem CID 89278638) has the molecular formula C21H29ClN4O3 and a molecular weight of 420.94 g/mol. Its IUPAC name is 9-[1-(5-amino-2-chloropyridine-4-carbonyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name9-[1-(5-amino-2-chloropyridine-4-carbonyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one
PubChem CID89278638
Molecular FormulaC21H29ClN4O3
Molecular Weight420.94 g/mol
Exact Mass420.19
IUPAC Name9-[1-(5-amino-2-chloropyridine-4-carbonyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one
SMILESCC1(C)CC2(CCCN(C3CCN(C(=O)c4cc(Cl)ncc4N)CC3)C2)C(=O)O1
InChIInChI=1S/C21H29ClN4O3/c1-20(2)12-21(19(28)29-20)6-3-7-26(13-21)14-4-8-25(9-5-14)18(27)15-10-17(22)24-11-16(15)23/h10-11,14H,3-9,12-13,23H2,1-2H3
InChIKeyYRBNGXZOINLWIW-UHFFFAOYSA-N
XLogP2.73
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9-[1-(2-amino-5-phenylthiophene-3-carbonyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one
CID 68665556
9-[1-(2-amino-1-benzothiophene-3-carbonyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one;ethane
CID 143399259
[3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea
CID 59279691
9-[1-(2-hydroxynaphthalene-1-carbonyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one
CID 59373617
9-[1-(2-amino-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one
CID 91460373
1-[4-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-phenylpyrazol-3-yl]-3-ethylurea
CID 59373401
(2E)-2-[[4-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5-(ethylcarbamoylamino)thiophen-2-yl]methylidene]butanoic acid
CID 68666606
tert-butyl N-[3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5-(3-hydroxyphenyl)thiophen-2-yl]carbamate
CID 71103787
3,3-dimethyl-9-[1-[2-(methylamino)-1-benzothiophene-3-carbonyl]piperidin-4-yl]-2-oxa-9-azaspiro[4.5]decan-1-one;molecular hydrogen
CID 177055059
tert-butyl 2-amino-3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 68666501
(5-amino-2-chloro-4-pyridinyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 114089622
1-[5-acetyl-3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-4-methylthiophen-2-yl]-3-ethylurea
CID 59373328

Frequently Asked Questions

What is the IUPAC name of 9-[1-(5-amino-2-chloropyridine-4-carbonyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one?
The IUPAC name of 9-[1-(5-amino-2-chloropyridine-4-carbonyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one (CID 89278638) is 9-[1-(5-amino-2-chloropyridine-4-carbonyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 9-[1-(5-amino-2-chloropyridine-4-carbonyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one?
The canonical SMILES for 9-[1-(5-amino-2-chloropyridine-4-carbonyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one is CC1(C)CC2(CCCN(C3CCN(C(=O)c4cc(Cl)ncc4N)CC3)C2)C(=O)O1.
What is the InChIKey of 9-[1-(5-amino-2-chloropyridine-4-carbonyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one?
The InChIKey is YRBNGXZOINLWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN4O3/c1-20(2)12-21(19(28)29-20)6-3-7-26(13-21)14-4-8-25(9-5-14)18(27)15-10-17(22)24-11-16(15)23/h10-11,14H,3-9,12-13,23H2,1-2H3.
What are the key properties of 9-[1-(5-amino-2-chloropyridine-4-carbonyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one?
9-[1-(5-amino-2-chloropyridine-4-carbonyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one has a molecular weight of 420.94 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-(5-amino-2-chloropyridine-4-carbonyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 89278638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).