(1S,9E,12R)-1'-[(2-chlorophenyl)methyl]spiro[14-oxa-2,5-diazabicyclo[10.4.0]hexadec-9-ene-7,4'-piperidine]-3,6-dione

C24H32ClN3O3 — CID 155984561

IUPAC(1S,9E,12R)-1'-[(2-chlorophenyl)methyl]spiro[14-oxa-2,5-diazabicyclo[10.4.0]hexadec-9-ene-7,4'-piperidine]-3,6-dione
SMILESO=C1CNC(=O)C2(C/C=C/C[C@H]3COCC[C@@H]3N1)CCN(Cc1ccccc1Cl)CC2
InChIInChI=1S/C24H32ClN3O3/c25-20-7-2-1-5-18(20)16-28-12-10-24(11-13-28)9-4-3-6-19-17-31-14-8-21(19)27-22(29)15-26-23(24)30/h1-5,7,19,21H,6,8-17H2,(H,26,30)(H,27,29)/b4-3+/t19-,21-/m0/s1
InChIKeyDAPYXHALCIPQIC-CKXGLSNISA-N
MW445.99 g/mol
LogP2.91
Rot. Bonds2

About (1S,9E,12R)-1'-[(2-chlorophenyl)methyl]spiro[14-oxa-2,5-diazabicyclo[10.4.0]hexadec-9-ene-7,4'-piperidine]-3,6-dione

(1S,9E,12R)-1'-[(2-chlorophenyl)methyl]spiro[14-oxa-2,5-diazabicyclo[10.4.0]hexadec-9-ene-7,4'-piperidine]-3,6-dione (PubChem CID 155984561) has the molecular formula C24H32ClN3O3 and a molecular weight of 445.99 g/mol. Its IUPAC name is (1S,9E,12R)-1'-[(2-chlorophenyl)methyl]spiro[14-oxa-2,5-diazabicyclo[10.4.0]hexadec-9-ene-7,4'-piperidine]-3,6-dione.

Molecular Properties

Compound Name(1S,9E,12R)-1'-[(2-chlorophenyl)methyl]spiro[14-oxa-2,5-diazabicyclo[10.4.0]hexadec-9-ene-7,4'-piperidine]-3,6-dione
PubChem CID155984561
Molecular FormulaC24H32ClN3O3
Molecular Weight445.99 g/mol
Exact Mass445.21
IUPAC Name(1S,9E,12R)-1'-[(2-chlorophenyl)methyl]spiro[14-oxa-2,5-diazabicyclo[10.4.0]hexadec-9-ene-7,4'-piperidine]-3,6-dione
SMILESO=C1CNC(=O)C2(C/C=C/C[C@H]3COCC[C@@H]3N1)CCN(Cc1ccccc1Cl)CC2
InChIInChI=1S/C24H32ClN3O3/c25-20-7-2-1-5-18(20)16-28-12-10-24(11-13-28)9-4-3-6-19-17-31-14-8-21(19)27-22(29)15-26-23(24)30/h1-5,7,19,21H,6,8-17H2,(H,26,30)(H,27,29)/b4-3+/t19-,21-/m0/s1
InChIKeyDAPYXHALCIPQIC-CKXGLSNISA-N
XLogP2.91
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.99
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,4R,9Z,12S)-4-(2-methylpropyl)-1'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]spiro[14-oxa-2,5-diazabicyclo[10.4.0]hexadec-9-ene-7,4'-piperidine]-3,6-dione
CID 110063682
(9S,12S)-3-[(2-chlorophenyl)methyl]-9,12-bis(2-methylpropyl)-14-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
CID 110072208
2-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1-morpholin-4-ylethanone
CID 172900655
[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-cyclopropylmethanone
CID 155674268
(1R,4S,12R)-1'-(2-methoxypyrimidine-5-carbonyl)-4-(2-methylpropyl)spiro[14-oxa-2,5-diazabicyclo[10.4.0]hexadec-9-ene-7,4'-piperidine]-3,6-dione
CID 171147666
1-[(2-chlorophenyl)methyl]piperidine-4-carboxamide
CID 3889228
3-[9-[(2-chlorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1,1-dimethylurea
CID 131661376
2-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]propan-2-ol
CID 172900561
1-[(2-chlorophenyl)methyl]azepane
CID 17017924
N-[(4R)-9-[(2-chlorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide
CID 98894396
(1R,12S)-14-acetyl-1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione
CID 110063373
(1R,4R,9E,12S)-4-benzyl-14-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione
CID 155989266

Frequently Asked Questions

What is the IUPAC name of (1S,9E,12R)-1'-[(2-chlorophenyl)methyl]spiro[14-oxa-2,5-diazabicyclo[10.4.0]hexadec-9-ene-7,4'-piperidine]-3,6-dione?
The IUPAC name of (1S,9E,12R)-1'-[(2-chlorophenyl)methyl]spiro[14-oxa-2,5-diazabicyclo[10.4.0]hexadec-9-ene-7,4'-piperidine]-3,6-dione (CID 155984561) is (1S,9E,12R)-1'-[(2-chlorophenyl)methyl]spiro[14-oxa-2,5-diazabicyclo[10.4.0]hexadec-9-ene-7,4'-piperidine]-3,6-dione.
What is the SMILES notation for (1S,9E,12R)-1'-[(2-chlorophenyl)methyl]spiro[14-oxa-2,5-diazabicyclo[10.4.0]hexadec-9-ene-7,4'-piperidine]-3,6-dione?
The canonical SMILES for (1S,9E,12R)-1'-[(2-chlorophenyl)methyl]spiro[14-oxa-2,5-diazabicyclo[10.4.0]hexadec-9-ene-7,4'-piperidine]-3,6-dione is O=C1CNC(=O)C2(C/C=C/C[C@H]3COCC[C@@H]3N1)CCN(Cc1ccccc1Cl)CC2.
What is the InChIKey of (1S,9E,12R)-1'-[(2-chlorophenyl)methyl]spiro[14-oxa-2,5-diazabicyclo[10.4.0]hexadec-9-ene-7,4'-piperidine]-3,6-dione?
The InChIKey is DAPYXHALCIPQIC-CKXGLSNISA-N. The full InChI is InChI=1S/C24H32ClN3O3/c25-20-7-2-1-5-18(20)16-28-12-10-24(11-13-28)9-4-3-6-19-17-31-14-8-21(19)27-22(29)15-26-23(24)30/h1-5,7,19,21H,6,8-17H2,(H,26,30)(H,27,29)/b4-3+/t19-,21-/m0/s1.
What are the key properties of (1S,9E,12R)-1'-[(2-chlorophenyl)methyl]spiro[14-oxa-2,5-diazabicyclo[10.4.0]hexadec-9-ene-7,4'-piperidine]-3,6-dione?
(1S,9E,12R)-1'-[(2-chlorophenyl)methyl]spiro[14-oxa-2,5-diazabicyclo[10.4.0]hexadec-9-ene-7,4'-piperidine]-3,6-dione has a molecular weight of 445.99 g/mol, XLogP of 2.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9E,12R)-1'-[(2-chlorophenyl)methyl]spiro[14-oxa-2,5-diazabicyclo[10.4.0]hexadec-9-ene-7,4'-piperidine]-3,6-dione is sourced from PubChem (CID 155984561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).