3-[4-(diaminomethyl)phenyl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[5-[1-(5-hydroxyhexyl)cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate

C44H54N3O6- — CID 162791993

IUPAC3-[4-(diaminomethyl)phenyl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[5-[1-(5-hydroxyhexyl)cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate
SMILESCC(O)CCCCC1(C=CC(=O)CCc2ccc(O)c(OCCc3ccc(O)c(C(CC([O-])=C4C=CN=C4)c4ccc(C(N)N)cc4)c3)c2)CCCC1
InChIInChI=1S/C44H55N3O6/c1-30(48)6-2-3-20-44(21-4-5-22-44)23-17-36(49)14-7-31-9-16-40(51)42(27-31)53-25-19-32-8-15-39(50)38(26-32)37(28-41(52)35-18-24-47-29-35)33-10-12-34(13-11-33)43(45)46/h8-13,15-18,23-24,26-27,29-30,37,43,48,50-52H,2-7,14,19-22,25,28,45-46H2,1H3/p-1
InChIKeyIWFMJCORIABPJN-UHFFFAOYSA-M
MW720.93 g/mol
LogP6.93
Rot. Bonds19

About 3-[4-(diaminomethyl)phenyl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[5-[1-(5-hydroxyhexyl)cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate

3-[4-(diaminomethyl)phenyl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[5-[1-(5-hydroxyhexyl)cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate (PubChem CID 162791993) has the molecular formula C44H54N3O6- and a molecular weight of 720.93 g/mol. Its IUPAC name is 3-[4-(diaminomethyl)phenyl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[5-[1-(5-hydroxyhexyl)cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate.

Molecular Properties

Compound Name3-[4-(diaminomethyl)phenyl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[5-[1-(5-hydroxyhexyl)cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate
PubChem CID162791993
Molecular FormulaC44H54N3O6-
Molecular Weight720.93 g/mol
Exact Mass720.40
IUPAC Name3-[4-(diaminomethyl)phenyl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[5-[1-(5-hydroxyhexyl)cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate
SMILESCC(O)CCCCC1(C=CC(=O)CCc2ccc(O)c(OCCc3ccc(O)c(C(CC([O-])=C4C=CN=C4)c4ccc(C(N)N)cc4)c3)c2)CCCC1
InChIInChI=1S/C44H55N3O6/c1-30(48)6-2-3-20-44(21-4-5-22-44)23-17-36(49)14-7-31-9-16-40(51)42(27-31)53-25-19-32-8-15-39(50)38(26-32)37(28-41(52)35-18-24-47-29-35)33-10-12-34(13-11-33)43(45)46/h8-13,15-18,23-24,26-27,29-30,37,43,48,50-52H,2-7,14,19-22,25,28,45-46H2,1H3/p-1
InChIKeyIWFMJCORIABPJN-UHFFFAOYSA-M
XLogP6.93
TPSA174.45 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.93
LogP ≤ 56.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(diaminomethyl)phenyl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[5-[1-(5-hydroxyhexyl)cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate?
The IUPAC name of 3-[4-(diaminomethyl)phenyl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[5-[1-(5-hydroxyhexyl)cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate (CID 162791993) is 3-[4-(diaminomethyl)phenyl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[5-[1-(5-hydroxyhexyl)cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate.
What is the SMILES notation for 3-[4-(diaminomethyl)phenyl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[5-[1-(5-hydroxyhexyl)cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate?
The canonical SMILES for 3-[4-(diaminomethyl)phenyl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[5-[1-(5-hydroxyhexyl)cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate is CC(O)CCCCC1(C=CC(=O)CCc2ccc(O)c(OCCc3ccc(O)c(C(CC([O-])=C4C=CN=C4)c4ccc(C(N)N)cc4)c3)c2)CCCC1.
What is the InChIKey of 3-[4-(diaminomethyl)phenyl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[5-[1-(5-hydroxyhexyl)cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate?
The InChIKey is IWFMJCORIABPJN-UHFFFAOYSA-M. The full InChI is InChI=1S/C44H55N3O6/c1-30(48)6-2-3-20-44(21-4-5-22-44)23-17-36(49)14-7-31-9-16-40(51)42(27-31)53-25-19-32-8-15-39(50)38(26-32)37(28-41(52)35-18-24-47-29-35)33-10-12-34(13-11-33)43(45)46/h8-13,15-18,23-24,26-27,29-30,37,43,48,50-52H,2-7,14,19-22,25,28,45-46H2,1H3/p-1.
What are the key properties of 3-[4-(diaminomethyl)phenyl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[5-[1-(5-hydroxyhexyl)cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate?
3-[4-(diaminomethyl)phenyl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[5-[1-(5-hydroxyhexyl)cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate has a molecular weight of 720.93 g/mol, XLogP of 6.93, 19 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(diaminomethyl)phenyl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[5-[1-(5-hydroxyhexyl)cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate is sourced from PubChem (CID 162791993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).