(1S,2S,4S)-N-(6-chloro-3-pyridinyl)spiro[bicyclo[2.2.1]heptane-2,2'-morpholine]-4'-carboxamide

C16H20ClN3O2 — CID 100712520

IUPAC(1S,2S,4S)-N-(6-chloro-3-pyridinyl)spiro[bicyclo[2.2.1]heptane-2,2'-morpholine]-4'-carboxamide
SMILESO=C(Nc1ccc(Cl)nc1)N1CCO[C@]2(C[C@H]3CC[C@H]2C3)C1
InChIInChI=1S/C16H20ClN3O2/c17-14-4-3-13(9-18-14)19-15(21)20-5-6-22-16(10-20)8-11-1-2-12(16)7-11/h3-4,9,11-12H,1-2,5-8,10H2,(H,19,21)/t11-,12-,16+/m0/s1
InChIKeyKAGGIVKUQFGAEM-MQIPJXDCSA-N
MW321.81 g/mol
LogP3.16
Rot. Bonds1

About (1S,2S,4S)-N-(6-chloro-3-pyridinyl)spiro[bicyclo[2.2.1]heptane-2,2'-morpholine]-4'-carboxamide

(1S,2S,4S)-N-(6-chloro-3-pyridinyl)spiro[bicyclo[2.2.1]heptane-2,2'-morpholine]-4'-carboxamide (PubChem CID 100712520) has the molecular formula C16H20ClN3O2 and a molecular weight of 321.81 g/mol. Its IUPAC name is (1S,2S,4S)-N-(6-chloro-3-pyridinyl)spiro[bicyclo[2.2.1]heptane-2,2'-morpholine]-4'-carboxamide.

Molecular Properties

Compound Name(1S,2S,4S)-N-(6-chloro-3-pyridinyl)spiro[bicyclo[2.2.1]heptane-2,2'-morpholine]-4'-carboxamide
PubChem CID100712520
Molecular FormulaC16H20ClN3O2
Molecular Weight321.81 g/mol
Exact Mass321.12
IUPAC Name(1S,2S,4S)-N-(6-chloro-3-pyridinyl)spiro[bicyclo[2.2.1]heptane-2,2'-morpholine]-4'-carboxamide
SMILESO=C(Nc1ccc(Cl)nc1)N1CCO[C@]2(C[C@H]3CC[C@H]2C3)C1
InChIInChI=1S/C16H20ClN3O2/c17-14-4-3-13(9-18-14)19-15(21)20-5-6-22-16(10-20)8-11-1-2-12(16)7-11/h3-4,9,11-12H,1-2,5-8,10H2,(H,19,21)/t11-,12-,16+/m0/s1
InChIKeyKAGGIVKUQFGAEM-MQIPJXDCSA-N
XLogP3.16
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-N-(6-chloro-3-pyridinyl)spiro[bicyclo[2.2.1]heptane-2,2'-morpholine]-4'-carboxamide?
The IUPAC name of (1S,2S,4S)-N-(6-chloro-3-pyridinyl)spiro[bicyclo[2.2.1]heptane-2,2'-morpholine]-4'-carboxamide (CID 100712520) is (1S,2S,4S)-N-(6-chloro-3-pyridinyl)spiro[bicyclo[2.2.1]heptane-2,2'-morpholine]-4'-carboxamide.
What is the SMILES notation for (1S,2S,4S)-N-(6-chloro-3-pyridinyl)spiro[bicyclo[2.2.1]heptane-2,2'-morpholine]-4'-carboxamide?
The canonical SMILES for (1S,2S,4S)-N-(6-chloro-3-pyridinyl)spiro[bicyclo[2.2.1]heptane-2,2'-morpholine]-4'-carboxamide is O=C(Nc1ccc(Cl)nc1)N1CCO[C@]2(C[C@H]3CC[C@H]2C3)C1.
What is the InChIKey of (1S,2S,4S)-N-(6-chloro-3-pyridinyl)spiro[bicyclo[2.2.1]heptane-2,2'-morpholine]-4'-carboxamide?
The InChIKey is KAGGIVKUQFGAEM-MQIPJXDCSA-N. The full InChI is InChI=1S/C16H20ClN3O2/c17-14-4-3-13(9-18-14)19-15(21)20-5-6-22-16(10-20)8-11-1-2-12(16)7-11/h3-4,9,11-12H,1-2,5-8,10H2,(H,19,21)/t11-,12-,16+/m0/s1.
What are the key properties of (1S,2S,4S)-N-(6-chloro-3-pyridinyl)spiro[bicyclo[2.2.1]heptane-2,2'-morpholine]-4'-carboxamide?
(1S,2S,4S)-N-(6-chloro-3-pyridinyl)spiro[bicyclo[2.2.1]heptane-2,2'-morpholine]-4'-carboxamide has a molecular weight of 321.81 g/mol, XLogP of 3.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-N-(6-chloro-3-pyridinyl)spiro[bicyclo[2.2.1]heptane-2,2'-morpholine]-4'-carboxamide is sourced from PubChem (CID 100712520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).