methyl 4-(4-chlorophenyl)-1-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]piperidine-4-carboxylate

C30H31ClN2O4 — CID 88587502

IUPACmethyl 4-(4-chlorophenyl)-1-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]piperidine-4-carboxylate
SMILESCOC(=O)C1(c2ccc(Cl)cc2)CCN(CC/C=C2/c3cc(OC)ccc3OCc3ncccc32)CC1
InChIInChI=1S/C30H31ClN2O4/c1-35-23-11-12-28-26(19-23)24(25-5-3-15-32-27(25)20-37-28)6-4-16-33-17-13-30(14-18-33,29(34)36-2)21-7-9-22(31)10-8-21/h3,5-12,15,19H,4,13-14,16-18,20H2,1-2H3/b24-6+
InChIKeyFDNSSNJVHYDQOB-GFXGDVFHSA-N
MW519.04 g/mol
LogP5.66
Rot. Bonds6

About methyl 4-(4-chlorophenyl)-1-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]piperidine-4-carboxylate

methyl 4-(4-chlorophenyl)-1-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]piperidine-4-carboxylate (PubChem CID 88587502) has the molecular formula C30H31ClN2O4 and a molecular weight of 519.04 g/mol. Its IUPAC name is methyl 4-(4-chlorophenyl)-1-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-chlorophenyl)-1-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]piperidine-4-carboxylate
PubChem CID88587502
Molecular FormulaC30H31ClN2O4
Molecular Weight519.04 g/mol
Exact Mass518.20
IUPAC Namemethyl 4-(4-chlorophenyl)-1-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]piperidine-4-carboxylate
SMILESCOC(=O)C1(c2ccc(Cl)cc2)CCN(CC/C=C2/c3cc(OC)ccc3OCc3ncccc32)CC1
InChIInChI=1S/C30H31ClN2O4/c1-35-23-11-12-28-26(19-23)24(25-5-3-15-32-27(25)20-37-28)6-4-16-33-17-13-30(14-18-33,29(34)36-2)21-7-9-22(31)10-8-21/h3,5-12,15,19H,4,13-14,16-18,20H2,1-2H3/b24-6+
InChIKeyFDNSSNJVHYDQOB-GFXGDVFHSA-N
XLogP5.66
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.04
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chlorophenyl)-1-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]piperidine-4-carboxylate?
The IUPAC name of methyl 4-(4-chlorophenyl)-1-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]piperidine-4-carboxylate (CID 88587502) is methyl 4-(4-chlorophenyl)-1-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 4-(4-chlorophenyl)-1-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 4-(4-chlorophenyl)-1-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]piperidine-4-carboxylate is COC(=O)C1(c2ccc(Cl)cc2)CCN(CC/C=C2/c3cc(OC)ccc3OCc3ncccc32)CC1.
What is the InChIKey of methyl 4-(4-chlorophenyl)-1-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]piperidine-4-carboxylate?
The InChIKey is FDNSSNJVHYDQOB-GFXGDVFHSA-N. The full InChI is InChI=1S/C30H31ClN2O4/c1-35-23-11-12-28-26(19-23)24(25-5-3-15-32-27(25)20-37-28)6-4-16-33-17-13-30(14-18-33,29(34)36-2)21-7-9-22(31)10-8-21/h3,5-12,15,19H,4,13-14,16-18,20H2,1-2H3/b24-6+.
What are the key properties of methyl 4-(4-chlorophenyl)-1-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]piperidine-4-carboxylate?
methyl 4-(4-chlorophenyl)-1-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]piperidine-4-carboxylate has a molecular weight of 519.04 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chlorophenyl)-1-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]piperidine-4-carboxylate is sourced from PubChem (CID 88587502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).