CID 18654380

C20H23N2O4P — CID 18654380

IUPAC—
SMILESC=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OP(=O)=O)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C20H23N2O4P/c1-3-13-12-22-9-7-14(13)10-19(22)20(26-27(23)24)16-6-8-21-18-5-4-15(25-2)11-17(16)18/h3-6,8,11,13-14,19-20H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1
InChIKeyPBVDMYOAJCFUMK-WZBLMQSHSA-N
MW386.39 g/mol
LogP4.29
Rot. Bonds6

About CID 18654380

CID 18654380 (PubChem CID 18654380) has the molecular formula C20H23N2O4P and a molecular weight of 386.39 g/mol.

Molecular Properties

Compound NameCID 18654380
PubChem CID18654380
Molecular FormulaC20H23N2O4P
Molecular Weight386.39 g/mol
Exact Mass386.14
IUPAC Name—
SMILESC=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OP(=O)=O)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C20H23N2O4P/c1-3-13-12-22-9-7-14(13)10-19(22)20(26-27(23)24)16-6-8-21-18-5-4-15(25-2)11-17(16)18/h3-6,8,11,13-14,19-20H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1
InChIKeyPBVDMYOAJCFUMK-WZBLMQSHSA-N
XLogP4.29
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.39
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(S)-[(2R,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate
CID 98642697
[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] nitrite
CID 22821233
[(S)-[(2R,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate
CID 7178996
[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]-trimethylsilane
CID 585807
(R)-[(2R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;hydroiodide
CID 69334291
[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] sulfamate
CID 165359439
[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]carbamic acid
CID 90977032
[(S)-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] propanoate
CID 6547970
(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-(111C)methoxyquinolin-4-yl)methanol
CID 56643420
(R)-[(2S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 5484444
[(2R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 16759993
4-[(R)-(4-chlorophenoxy)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline
CID 54312801

Frequently Asked Questions

What is the IUPAC name of CID 18654380?
The IUPAC name of CID 18654380 (CID 18654380) is not available.
What is the SMILES notation for CID 18654380?
The canonical SMILES for CID 18654380 is C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OP(=O)=O)c1ccnc2ccc(OC)cc12.
What is the InChIKey of CID 18654380?
The InChIKey is PBVDMYOAJCFUMK-WZBLMQSHSA-N. The full InChI is InChI=1S/C20H23N2O4P/c1-3-13-12-22-9-7-14(13)10-19(22)20(26-27(23)24)16-6-8-21-18-5-4-15(25-2)11-17(16)18/h3-6,8,11,13-14,19-20H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1.
What are the key properties of CID 18654380?
CID 18654380 has a molecular weight of 386.39 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 18654380 is sourced from PubChem (CID 18654380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).