9H-fluoren-9-ylmethyl N-[3-[4-(6-aminohexoxy)phenyl]-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxopropan-2-yl]carbamate

C49H45Cl4N3O5 — CID 168742180

IUPAC9H-fluoren-9-ylmethyl N-[3-[4-(6-aminohexoxy)phenyl]-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESNCCCCCCOc1ccc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)N2C/C(=C\c3ccc(Cl)c(Cl)c3)C(=O)/C(=C/c3ccc(Cl)c(Cl)c3)C2)cc1
InChIInChI=1S/C49H45Cl4N3O5/c50-42-19-15-32(25-44(42)52)23-34-28-56(29-35(47(34)57)24-33-16-20-43(51)45(53)26-33)48(58)46(27-31-13-17-36(18-14-31)60-22-8-2-1-7-21-54)55-49(59)61-30-41-39-11-5-3-9-37(39)38-10-4-6-12-40(38)41/h3-6,9-20,23-26,41,46H,1-2,7-8,21-22,27-30,54H2,(H,55,59)/b34-23+,35-24+
InChIKeyMLNTTZRHKLAYFR-OBZMNYCPSA-N
MW897.73 g/mol
LogP11.23
Rot. Bonds15

About 9H-fluoren-9-ylmethyl N-[3-[4-(6-aminohexoxy)phenyl]-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxopropan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[3-[4-(6-aminohexoxy)phenyl]-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 168742180) has the molecular formula C49H45Cl4N3O5 and a molecular weight of 897.73 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[3-[4-(6-aminohexoxy)phenyl]-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[3-[4-(6-aminohexoxy)phenyl]-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxopropan-2-yl]carbamate
PubChem CID168742180
Molecular FormulaC49H45Cl4N3O5
Molecular Weight897.73 g/mol
Exact Mass895.21
IUPAC Name9H-fluoren-9-ylmethyl N-[3-[4-(6-aminohexoxy)phenyl]-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESNCCCCCCOc1ccc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)N2C/C(=C\c3ccc(Cl)c(Cl)c3)C(=O)/C(=C/c3ccc(Cl)c(Cl)c3)C2)cc1
InChIInChI=1S/C49H45Cl4N3O5/c50-42-19-15-32(25-44(42)52)23-34-28-56(29-35(47(34)57)24-33-16-20-43(51)45(53)26-33)48(58)46(27-31-13-17-36(18-14-31)60-22-8-2-1-7-21-54)55-49(59)61-30-41-39-11-5-3-9-37(39)38-10-4-6-12-40(38)41/h3-6,9-20,23-26,41,46H,1-2,7-8,21-22,27-30,54H2,(H,55,59)/b34-23+,35-24+
InChIKeyMLNTTZRHKLAYFR-OBZMNYCPSA-N
XLogP11.23
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.73
LogP ≤ 511.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[7-[[(2S)-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-7-oxoheptyl]carbamic acid
CID 155435025
(2S)-3-(3,4-dichlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 7020436
(2R)-4-(4-chlorophenoxy)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 172894328
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[6-[4-(1,2,2-triphenylethenyl)phenoxy]hexanoylamino]phenyl]propanoic acid
CID 132519411
(2S)-3-[4-(3-cyclohexylpropoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 71733828
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid;hydrochloride
CID 169283291
methyl (2S)-2-[[(2S)-6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoate;hydrochloride
CID 11983500
(4S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-prop-2-enoxyphenyl)propanoyl]-1,3-oxazolidine-4-carboxylic acid
CID 10929613
3-(4-chloro-3-fluorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 90457414
N-[(2R)-1-[(3E,5E)-3-[(4-chloro-3-methylphenyl)methylidene]-5-[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanamide
CID 161257556
phenacyl (2S)-3-(4-butoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 102511696
3-[4-(4-chlorophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 68765379

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[3-[4-(6-aminohexoxy)phenyl]-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[3-[4-(6-aminohexoxy)phenyl]-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 168742180) is 9H-fluoren-9-ylmethyl N-[3-[4-(6-aminohexoxy)phenyl]-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[3-[4-(6-aminohexoxy)phenyl]-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[3-[4-(6-aminohexoxy)phenyl]-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxopropan-2-yl]carbamate is NCCCCCCOc1ccc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)N2C/C(=C\c3ccc(Cl)c(Cl)c3)C(=O)/C(=C/c3ccc(Cl)c(Cl)c3)C2)cc1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[3-[4-(6-aminohexoxy)phenyl]-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is MLNTTZRHKLAYFR-OBZMNYCPSA-N. The full InChI is InChI=1S/C49H45Cl4N3O5/c50-42-19-15-32(25-44(42)52)23-34-28-56(29-35(47(34)57)24-33-16-20-43(51)45(53)26-33)48(58)46(27-31-13-17-36(18-14-31)60-22-8-2-1-7-21-54)55-49(59)61-30-41-39-11-5-3-9-37(39)38-10-4-6-12-40(38)41/h3-6,9-20,23-26,41,46H,1-2,7-8,21-22,27-30,54H2,(H,55,59)/b34-23+,35-24+.
What are the key properties of 9H-fluoren-9-ylmethyl N-[3-[4-(6-aminohexoxy)phenyl]-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxopropan-2-yl]carbamate?
9H-fluoren-9-ylmethyl N-[3-[4-(6-aminohexoxy)phenyl]-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 897.73 g/mol, XLogP of 11.23, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[3-[4-(6-aminohexoxy)phenyl]-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 168742180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).