1-[3-(diaminomethyl)phenyl]-3-[4,10-dihydroxy-6-(3-hydroxypropyl)-10-methyl-3-[7-methylidene-11-(3-phenylpropyl)-1-oxacyclopentadeca-3,5,10-trien-13-yn-3-yl]spiro[4.5]decan-7-ylidene]butan-2-one

C49H64N2O5 — CID 162827784

IUPAC1-[3-(diaminomethyl)phenyl]-3-[4,10-dihydroxy-6-(3-hydroxypropyl)-10-methyl-3-[7-methylidene-11-(3-phenylpropyl)-1-oxacyclopentadeca-3,5,10-trien-13-yn-3-yl]spiro[4.5]decan-7-ylidene]butan-2-one
SMILESC=C1C=CC=C(C2CCC3(C(CCCO)C(=C(C)C(=O)Cc4cccc(C(N)N)c4)CCC3(C)O)C2O)COCC#CCC(CCCc2ccccc2)=CCC1
InChIInChI=1S/C49H64N2O5/c1-35-14-9-19-38(21-11-20-37-16-5-4-6-17-37)18-7-8-31-56-34-41(24-10-15-35)43-27-29-49(46(43)54)44(25-13-30-52)42(26-28-48(49,3)55)36(2)45(53)33-39-22-12-23-40(32-39)47(50)51/h4-6,10,12,15-17,19,22-24,32,43-44,46-47,52,54-55H,1,9,11,13-14,18,20-21,25-31,33-34,50-51H2,2-3H3
InChIKeyXGUXJUHRTKUZIR-UHFFFAOYSA-N
MW761.06 g/mol
LogP7.91
Rot. Bonds12

About 1-[3-(diaminomethyl)phenyl]-3-[4,10-dihydroxy-6-(3-hydroxypropyl)-10-methyl-3-[7-methylidene-11-(3-phenylpropyl)-1-oxacyclopentadeca-3,5,10-trien-13-yn-3-yl]spiro[4.5]decan-7-ylidene]butan-2-one

1-[3-(diaminomethyl)phenyl]-3-[4,10-dihydroxy-6-(3-hydroxypropyl)-10-methyl-3-[7-methylidene-11-(3-phenylpropyl)-1-oxacyclopentadeca-3,5,10-trien-13-yn-3-yl]spiro[4.5]decan-7-ylidene]butan-2-one (PubChem CID 162827784) has the molecular formula C49H64N2O5 and a molecular weight of 761.06 g/mol. Its IUPAC name is 1-[3-(diaminomethyl)phenyl]-3-[4,10-dihydroxy-6-(3-hydroxypropyl)-10-methyl-3-[7-methylidene-11-(3-phenylpropyl)-1-oxacyclopentadeca-3,5,10-trien-13-yn-3-yl]spiro[4.5]decan-7-ylidene]butan-2-one.

Molecular Properties

Compound Name1-[3-(diaminomethyl)phenyl]-3-[4,10-dihydroxy-6-(3-hydroxypropyl)-10-methyl-3-[7-methylidene-11-(3-phenylpropyl)-1-oxacyclopentadeca-3,5,10-trien-13-yn-3-yl]spiro[4.5]decan-7-ylidene]butan-2-one
PubChem CID162827784
Molecular FormulaC49H64N2O5
Molecular Weight761.06 g/mol
Exact Mass760.48
IUPAC Name1-[3-(diaminomethyl)phenyl]-3-[4,10-dihydroxy-6-(3-hydroxypropyl)-10-methyl-3-[7-methylidene-11-(3-phenylpropyl)-1-oxacyclopentadeca-3,5,10-trien-13-yn-3-yl]spiro[4.5]decan-7-ylidene]butan-2-one
SMILESC=C1C=CC=C(C2CCC3(C(CCCO)C(=C(C)C(=O)Cc4cccc(C(N)N)c4)CCC3(C)O)C2O)COCC#CCC(CCCc2ccccc2)=CCC1
InChIInChI=1S/C49H64N2O5/c1-35-14-9-19-38(21-11-20-37-16-5-4-6-17-37)18-7-8-31-56-34-41(24-10-15-35)43-27-29-49(46(43)54)44(25-13-30-52)42(26-28-48(49,3)55)36(2)45(53)33-39-22-12-23-40(32-39)47(50)51/h4-6,10,12,15-17,19,22-24,32,43-44,46-47,52,54-55H,1,9,11,13-14,18,20-21,25-31,33-34,50-51H2,2-3H3
InChIKeyXGUXJUHRTKUZIR-UHFFFAOYSA-N
XLogP7.91
TPSA139.03 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.06
LogP ≤ 57.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(diaminomethyl)phenyl]-3-[4,10-dihydroxy-6-(3-hydroxypropyl)-10-methyl-3-[7-methylidene-11-(3-phenylpropyl)-1-oxacyclopentadeca-3,5,10-trien-13-yn-3-yl]spiro[4.5]decan-7-ylidene]butan-2-one?
The IUPAC name of 1-[3-(diaminomethyl)phenyl]-3-[4,10-dihydroxy-6-(3-hydroxypropyl)-10-methyl-3-[7-methylidene-11-(3-phenylpropyl)-1-oxacyclopentadeca-3,5,10-trien-13-yn-3-yl]spiro[4.5]decan-7-ylidene]butan-2-one (CID 162827784) is 1-[3-(diaminomethyl)phenyl]-3-[4,10-dihydroxy-6-(3-hydroxypropyl)-10-methyl-3-[7-methylidene-11-(3-phenylpropyl)-1-oxacyclopentadeca-3,5,10-trien-13-yn-3-yl]spiro[4.5]decan-7-ylidene]butan-2-one.
What is the SMILES notation for 1-[3-(diaminomethyl)phenyl]-3-[4,10-dihydroxy-6-(3-hydroxypropyl)-10-methyl-3-[7-methylidene-11-(3-phenylpropyl)-1-oxacyclopentadeca-3,5,10-trien-13-yn-3-yl]spiro[4.5]decan-7-ylidene]butan-2-one?
The canonical SMILES for 1-[3-(diaminomethyl)phenyl]-3-[4,10-dihydroxy-6-(3-hydroxypropyl)-10-methyl-3-[7-methylidene-11-(3-phenylpropyl)-1-oxacyclopentadeca-3,5,10-trien-13-yn-3-yl]spiro[4.5]decan-7-ylidene]butan-2-one is C=C1C=CC=C(C2CCC3(C(CCCO)C(=C(C)C(=O)Cc4cccc(C(N)N)c4)CCC3(C)O)C2O)COCC#CCC(CCCc2ccccc2)=CCC1.
What is the InChIKey of 1-[3-(diaminomethyl)phenyl]-3-[4,10-dihydroxy-6-(3-hydroxypropyl)-10-methyl-3-[7-methylidene-11-(3-phenylpropyl)-1-oxacyclopentadeca-3,5,10-trien-13-yn-3-yl]spiro[4.5]decan-7-ylidene]butan-2-one?
The InChIKey is XGUXJUHRTKUZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H64N2O5/c1-35-14-9-19-38(21-11-20-37-16-5-4-6-17-37)18-7-8-31-56-34-41(24-10-15-35)43-27-29-49(46(43)54)44(25-13-30-52)42(26-28-48(49,3)55)36(2)45(53)33-39-22-12-23-40(32-39)47(50)51/h4-6,10,12,15-17,19,22-24,32,43-44,46-47,52,54-55H,1,9,11,13-14,18,20-21,25-31,33-34,50-51H2,2-3H3.
What are the key properties of 1-[3-(diaminomethyl)phenyl]-3-[4,10-dihydroxy-6-(3-hydroxypropyl)-10-methyl-3-[7-methylidene-11-(3-phenylpropyl)-1-oxacyclopentadeca-3,5,10-trien-13-yn-3-yl]spiro[4.5]decan-7-ylidene]butan-2-one?
1-[3-(diaminomethyl)phenyl]-3-[4,10-dihydroxy-6-(3-hydroxypropyl)-10-methyl-3-[7-methylidene-11-(3-phenylpropyl)-1-oxacyclopentadeca-3,5,10-trien-13-yn-3-yl]spiro[4.5]decan-7-ylidene]butan-2-one has a molecular weight of 761.06 g/mol, XLogP of 7.91, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(diaminomethyl)phenyl]-3-[4,10-dihydroxy-6-(3-hydroxypropyl)-10-methyl-3-[7-methylidene-11-(3-phenylpropyl)-1-oxacyclopentadeca-3,5,10-trien-13-yn-3-yl]spiro[4.5]decan-7-ylidene]butan-2-one is sourced from PubChem (CID 162827784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).