1-[3-[2-[3-[6-(diaminomethyl)-2-(1H-pyrrole-3-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-11-hydroxydodec-4-en-3-one

C42H51N3O6 — CID 162791800

IUPAC1-[3-[2-[3-[6-(diaminomethyl)-2-(1H-pyrrole-3-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-11-hydroxydodec-4-en-3-one
SMILESCC(O)CCCCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)c(C3c4ccc(C(N)N)cc4CCC3C(=O)c3cc[nH]c3)c2)c1
InChIInChI=1S/C42H51N3O6/c1-27(46)7-5-3-2-4-6-8-33(47)14-9-28-11-18-38(49)39(24-28)51-22-20-29-10-17-37(48)36(23-29)40-34-15-13-31(42(43)44)25-30(34)12-16-35(40)41(50)32-19-21-45-26-32/h6,8,10-11,13,15,17-19,21,23-27,35,40,42,45-46,48-49H,2-5,7,9,12,14,16,20,22,43-44H2,1H3
InChIKeyKEXPMQYPVKKRDM-UHFFFAOYSA-N
MW693.88 g/mol
LogP6.93
Rot. Bonds18

About 1-[3-[2-[3-[6-(diaminomethyl)-2-(1H-pyrrole-3-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-11-hydroxydodec-4-en-3-one

1-[3-[2-[3-[6-(diaminomethyl)-2-(1H-pyrrole-3-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-11-hydroxydodec-4-en-3-one (PubChem CID 162791800) has the molecular formula C42H51N3O6 and a molecular weight of 693.88 g/mol. Its IUPAC name is 1-[3-[2-[3-[6-(diaminomethyl)-2-(1H-pyrrole-3-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-11-hydroxydodec-4-en-3-one.

Molecular Properties

Compound Name1-[3-[2-[3-[6-(diaminomethyl)-2-(1H-pyrrole-3-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-11-hydroxydodec-4-en-3-one
PubChem CID162791800
Molecular FormulaC42H51N3O6
Molecular Weight693.88 g/mol
Exact Mass693.38
IUPAC Name1-[3-[2-[3-[6-(diaminomethyl)-2-(1H-pyrrole-3-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-11-hydroxydodec-4-en-3-one
SMILESCC(O)CCCCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)c(C3c4ccc(C(N)N)cc4CCC3C(=O)c3cc[nH]c3)c2)c1
InChIInChI=1S/C42H51N3O6/c1-27(46)7-5-3-2-4-6-8-33(47)14-9-28-11-18-38(49)39(24-28)51-22-20-29-10-17-37(48)36(23-29)40-34-15-13-31(42(43)44)25-30(34)12-16-35(40)41(50)32-19-21-45-26-32/h6,8,10-11,13,15,17-19,21,23-27,35,40,42,45-46,48-49H,2-5,7,9,12,14,16,20,22,43-44H2,1H3
InChIKeyKEXPMQYPVKKRDM-UHFFFAOYSA-N
XLogP6.93
TPSA171.89 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500693.88
LogP ≤ 56.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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'}

Analyze 1-[3-[2-[3-[6-(diaminomethyl)-2-(1H-pyrrole-3-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-11-hydroxydodec-4-en-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[3-[6-(diaminomethyl)-2-(1H-pyrrole-3-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-11-hydroxydodec-4-en-3-one?
The IUPAC name of 1-[3-[2-[3-[6-(diaminomethyl)-2-(1H-pyrrole-3-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-11-hydroxydodec-4-en-3-one (CID 162791800) is 1-[3-[2-[3-[6-(diaminomethyl)-2-(1H-pyrrole-3-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-11-hydroxydodec-4-en-3-one.
What is the SMILES notation for 1-[3-[2-[3-[6-(diaminomethyl)-2-(1H-pyrrole-3-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-11-hydroxydodec-4-en-3-one?
The canonical SMILES for 1-[3-[2-[3-[6-(diaminomethyl)-2-(1H-pyrrole-3-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-11-hydroxydodec-4-en-3-one is CC(O)CCCCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)c(C3c4ccc(C(N)N)cc4CCC3C(=O)c3cc[nH]c3)c2)c1.
What is the InChIKey of 1-[3-[2-[3-[6-(diaminomethyl)-2-(1H-pyrrole-3-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-11-hydroxydodec-4-en-3-one?
The InChIKey is KEXPMQYPVKKRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51N3O6/c1-27(46)7-5-3-2-4-6-8-33(47)14-9-28-11-18-38(49)39(24-28)51-22-20-29-10-17-37(48)36(23-29)40-34-15-13-31(42(43)44)25-30(34)12-16-35(40)41(50)32-19-21-45-26-32/h6,8,10-11,13,15,17-19,21,23-27,35,40,42,45-46,48-49H,2-5,7,9,12,14,16,20,22,43-44H2,1H3.
What are the key properties of 1-[3-[2-[3-[6-(diaminomethyl)-2-(1H-pyrrole-3-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-11-hydroxydodec-4-en-3-one?
1-[3-[2-[3-[6-(diaminomethyl)-2-(1H-pyrrole-3-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-11-hydroxydodec-4-en-3-one has a molecular weight of 693.88 g/mol, XLogP of 6.93, 18 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[3-[6-(diaminomethyl)-2-(1H-pyrrole-3-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-11-hydroxydodec-4-en-3-one is sourced from PubChem (CID 162791800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).