(1'S,2R,2'R,4'R)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide

C25H35N3O3 — CID 124815094

IUPAC(1'S,2R,2'R,4'R)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
SMILESC[C@@H]1CCCCN1CCCNC(=O)[C@@H]1C[C@H]2CC[C@H]1C[C@]21NC(=O)c2ccccc2O1
InChIInChI=1S/C25H35N3O3/c1-17-7-4-5-13-28(17)14-6-12-26-23(29)21-15-19-11-10-18(21)16-25(19)27-24(30)20-8-2-3-9-22(20)31-25/h2-3,8-9,17-19,21H,4-7,10-16H2,1H3,(H,26,29)(H,27,30)/t17-,18+,19-,21-,25-/m1/s1
InChIKeyNHYDZKFCKJKEBD-CQVUMHHCSA-N
MW425.57 g/mol
LogP3.32
Rot. Bonds5

About (1'S,2R,2'R,4'R)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide

(1'S,2R,2'R,4'R)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide (PubChem CID 124815094) has the molecular formula C25H35N3O3 and a molecular weight of 425.57 g/mol. Its IUPAC name is (1'S,2R,2'R,4'R)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide.

Molecular Properties

Compound Name(1'S,2R,2'R,4'R)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
PubChem CID124815094
Molecular FormulaC25H35N3O3
Molecular Weight425.57 g/mol
Exact Mass425.27
IUPAC Name(1'S,2R,2'R,4'R)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
SMILESC[C@@H]1CCCCN1CCCNC(=O)[C@@H]1C[C@H]2CC[C@H]1C[C@]21NC(=O)c2ccccc2O1
InChIInChI=1S/C25H35N3O3/c1-17-7-4-5-13-28(17)14-6-12-26-23(29)21-15-19-11-10-18(21)16-25(19)27-24(30)20-8-2-3-9-22(20)31-25/h2-3,8-9,17-19,21H,4-7,10-16H2,1H3,(H,26,29)(H,27,30)/t17-,18+,19-,21-,25-/m1/s1
InChIKeyNHYDZKFCKJKEBD-CQVUMHHCSA-N
XLogP3.32
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1'S,2R,2'S,4'R)-4-oxo-N-(2-piperidin-1-ylethyl)spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 98069628
(1'R,2R,2'R,4'S)-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 98058211
N-[(5-methylfuran-2-yl)methyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 110220324
(1'R,2S,2'R,4'S)-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124781261
(1'S,2R,2'R,4'R)-7-methoxy-N-(3-methoxypropyl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124791444
(1'R,2S,2'R,4'S)-7-methoxy-4-oxo-N-(2-phenylethyl)spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124803712
(1'R,2R,4'S,5'S)-5'-[(3S)-3-hydroxypiperidine-1-carbonyl]spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one
CID 98069450
(1'S,2R,4'R,5'R)-5'-[(3R)-3-hydroxypiperidine-1-carbonyl]spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one
CID 124792401
(1'R,2S,2'R,4'S)-4-oxo-N-[(1R)-1-pyridin-4-ylethyl]spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 98069609
(1'S,2R,4'R,5'R)-5'-[(3R)-3-(hydroxymethyl)piperidine-1-carbonyl]spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one
CID 124791762
(1'S,2R,2'R,4'R)-N-(5-methyl-1,3-thiazol-2-yl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124912814
(1'R,2S,2'R,4'R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 95800374

Frequently Asked Questions

What is the IUPAC name of (1'S,2R,2'R,4'R)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The IUPAC name of (1'S,2R,2'R,4'R)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide (CID 124815094) is (1'S,2R,2'R,4'R)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide.
What is the SMILES notation for (1'S,2R,2'R,4'R)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The canonical SMILES for (1'S,2R,2'R,4'R)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide is C[C@@H]1CCCCN1CCCNC(=O)[C@@H]1C[C@H]2CC[C@H]1C[C@]21NC(=O)c2ccccc2O1.
What is the InChIKey of (1'S,2R,2'R,4'R)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The InChIKey is NHYDZKFCKJKEBD-CQVUMHHCSA-N. The full InChI is InChI=1S/C25H35N3O3/c1-17-7-4-5-13-28(17)14-6-12-26-23(29)21-15-19-11-10-18(21)16-25(19)27-24(30)20-8-2-3-9-22(20)31-25/h2-3,8-9,17-19,21H,4-7,10-16H2,1H3,(H,26,29)(H,27,30)/t17-,18+,19-,21-,25-/m1/s1.
What are the key properties of (1'S,2R,2'R,4'R)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
(1'S,2R,2'R,4'R)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide has a molecular weight of 425.57 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2R,2'R,4'R)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide is sourced from PubChem (CID 124815094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).