[(2S,3S,4E,6R,7S,10R)-2-[(E)-1-[3-[(4-chlorophenyl)methyl]-7-fluoro-1,2-dihydrobenzotriazol-5-yl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate

C35H45ClFN5O5 — CID 146185090

IUPAC[(2S,3S,4E,6R,7S,10R)-2-[(E)-1-[3-[(4-chlorophenyl)methyl]-7-fluoro-1,2-dihydrobenzotriazol-5-yl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate
SMILESC/C(=C\c1cc(F)c2c(c1)N(Cc1ccc(Cl)cc1)NN2)[C@H]1OC(=O)C[C@H](O)CC[C@H](C)[C@@H](OC(=O)N2CCN(C)CC2)/C=C/[C@@H]1C
InChIInChI=1S/C35H45ClFN5O5/c1-22-5-11-28(43)20-32(44)47-34(23(2)6-12-31(22)46-35(45)41-15-13-40(4)14-16-41)24(3)17-26-18-29(37)33-30(19-26)42(39-38-33)21-25-7-9-27(36)10-8-25/h6-10,12,17-19,22-23,28,31,34,38-39,43H,5,11,13-16,20-21H2,1-4H3/b12-6+,24-17+/t22-,23-,28+,31-,34-/m0/s1
InChIKeyXAJMXANAOJXNPK-OWUBZJSWSA-N
MW670.23 g/mol
LogP5.77
Rot. Bonds5

About [(2S,3S,4E,6R,7S,10R)-2-[(E)-1-[3-[(4-chlorophenyl)methyl]-7-fluoro-1,2-dihydrobenzotriazol-5-yl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate

[(2S,3S,4E,6R,7S,10R)-2-[(E)-1-[3-[(4-chlorophenyl)methyl]-7-fluoro-1,2-dihydrobenzotriazol-5-yl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate (PubChem CID 146185090) has the molecular formula C35H45ClFN5O5 and a molecular weight of 670.23 g/mol. Its IUPAC name is [(2S,3S,4E,6R,7S,10R)-2-[(E)-1-[3-[(4-chlorophenyl)methyl]-7-fluoro-1,2-dihydrobenzotriazol-5-yl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[(2S,3S,4E,6R,7S,10R)-2-[(E)-1-[3-[(4-chlorophenyl)methyl]-7-fluoro-1,2-dihydrobenzotriazol-5-yl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate
PubChem CID146185090
Molecular FormulaC35H45ClFN5O5
Molecular Weight670.23 g/mol
Exact Mass669.31
IUPAC Name[(2S,3S,4E,6R,7S,10R)-2-[(E)-1-[3-[(4-chlorophenyl)methyl]-7-fluoro-1,2-dihydrobenzotriazol-5-yl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate
SMILESC/C(=C\c1cc(F)c2c(c1)N(Cc1ccc(Cl)cc1)NN2)[C@H]1OC(=O)C[C@H](O)CC[C@H](C)[C@@H](OC(=O)N2CCN(C)CC2)/C=C/[C@@H]1C
InChIInChI=1S/C35H45ClFN5O5/c1-22-5-11-28(43)20-32(44)47-34(23(2)6-12-31(22)46-35(45)41-15-13-40(4)14-16-41)24(3)17-26-18-29(37)33-30(19-26)42(39-38-33)21-25-7-9-27(36)10-8-25/h6-10,12,17-19,22-23,28,31,34,38-39,43H,5,11,13-16,20-21H2,1-4H3/b12-6+,24-17+/t22-,23-,28+,31-,34-/m0/s1
InChIKeyXAJMXANAOJXNPK-OWUBZJSWSA-N
XLogP5.77
TPSA106.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.23
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2S,3S,4E,6R,7S,10R)-2-[(E)-1-[3-[(4-chlorophenyl)methyl]-7-fluoro-1,2-dihydrobenzotriazol-5-yl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4E,6R,7S,10R)-2-[(E)-1-[3-[(4-chlorophenyl)methyl]-7-fluoro-1,2-dihydrobenzotriazol-5-yl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate?
The IUPAC name of [(2S,3S,4E,6R,7S,10R)-2-[(E)-1-[3-[(4-chlorophenyl)methyl]-7-fluoro-1,2-dihydrobenzotriazol-5-yl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate (CID 146185090) is [(2S,3S,4E,6R,7S,10R)-2-[(E)-1-[3-[(4-chlorophenyl)methyl]-7-fluoro-1,2-dihydrobenzotriazol-5-yl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate.
What is the SMILES notation for [(2S,3S,4E,6R,7S,10R)-2-[(E)-1-[3-[(4-chlorophenyl)methyl]-7-fluoro-1,2-dihydrobenzotriazol-5-yl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate?
The canonical SMILES for [(2S,3S,4E,6R,7S,10R)-2-[(E)-1-[3-[(4-chlorophenyl)methyl]-7-fluoro-1,2-dihydrobenzotriazol-5-yl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate is C/C(=C\c1cc(F)c2c(c1)N(Cc1ccc(Cl)cc1)NN2)[C@H]1OC(=O)C[C@H](O)CC[C@H](C)[C@@H](OC(=O)N2CCN(C)CC2)/C=C/[C@@H]1C.
What is the InChIKey of [(2S,3S,4E,6R,7S,10R)-2-[(E)-1-[3-[(4-chlorophenyl)methyl]-7-fluoro-1,2-dihydrobenzotriazol-5-yl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate?
The InChIKey is XAJMXANAOJXNPK-OWUBZJSWSA-N. The full InChI is InChI=1S/C35H45ClFN5O5/c1-22-5-11-28(43)20-32(44)47-34(23(2)6-12-31(22)46-35(45)41-15-13-40(4)14-16-41)24(3)17-26-18-29(37)33-30(19-26)42(39-38-33)21-25-7-9-27(36)10-8-25/h6-10,12,17-19,22-23,28,31,34,38-39,43H,5,11,13-16,20-21H2,1-4H3/b12-6+,24-17+/t22-,23-,28+,31-,34-/m0/s1.
What are the key properties of [(2S,3S,4E,6R,7S,10R)-2-[(E)-1-[3-[(4-chlorophenyl)methyl]-7-fluoro-1,2-dihydrobenzotriazol-5-yl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate?
[(2S,3S,4E,6R,7S,10R)-2-[(E)-1-[3-[(4-chlorophenyl)methyl]-7-fluoro-1,2-dihydrobenzotriazol-5-yl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate has a molecular weight of 670.23 g/mol, XLogP of 5.77, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4E,6R,7S,10R)-2-[(E)-1-[3-[(4-chlorophenyl)methyl]-7-fluoro-1,2-dihydrobenzotriazol-5-yl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 146185090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).