16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[3-oxo-5-(2-propyl-1-bicyclo[3.2.1]octanyl)pent-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate

C47H52N3O5- — CID 162871688

IUPAC16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[3-oxo-5-(2-propyl-1-bicyclo[3.2.1]octanyl)pent-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate
SMILESCCCC1CCC2CCC1(C=CC(=O)CCc1ccc(O)c(OCCc3ccc(O)c(C4CC([O-])=C5C=CN=C5CC#Cc5cc(C(N)N)ccc54)c3)c1)C2
InChIInChI=1S/C47H53N3O5/c1-2-4-35-12-7-32-17-21-47(35,29-32)22-18-36(51)13-8-30-10-16-43(53)45(26-30)55-24-20-31-9-15-42(52)40(25-31)39-28-44(54)38-19-23-50-41(38)6-3-5-33-27-34(46(48)49)11-14-37(33)39/h9-11,14-16,18-19,22-23,25-27,32,35,39,46,52-54H,2,4,6-8,12-13,17,20-21,24,28-29,48-49H2,1H3/p-1
InChIKeyOIQHEOQSCFYNGV-UHFFFAOYSA-M
MW738.95 g/mol
LogP7.55
Rot. Bonds13

About 16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[3-oxo-5-(2-propyl-1-bicyclo[3.2.1]octanyl)pent-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate

16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[3-oxo-5-(2-propyl-1-bicyclo[3.2.1]octanyl)pent-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate (PubChem CID 162871688) has the molecular formula C47H52N3O5- and a molecular weight of 738.95 g/mol. Its IUPAC name is 16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[3-oxo-5-(2-propyl-1-bicyclo[3.2.1]octanyl)pent-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate.

Molecular Properties

Compound Name16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[3-oxo-5-(2-propyl-1-bicyclo[3.2.1]octanyl)pent-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate
PubChem CID162871688
Molecular FormulaC47H52N3O5-
Molecular Weight738.95 g/mol
Exact Mass738.39
IUPAC Name16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[3-oxo-5-(2-propyl-1-bicyclo[3.2.1]octanyl)pent-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate
SMILESCCCC1CCC2CCC1(C=CC(=O)CCc1ccc(O)c(OCCc3ccc(O)c(C4CC([O-])=C5C=CN=C5CC#Cc5cc(C(N)N)ccc54)c3)c1)C2
InChIInChI=1S/C47H53N3O5/c1-2-4-35-12-7-32-17-21-47(35,29-32)22-18-36(51)13-8-30-10-16-43(53)45(26-30)55-24-20-31-9-15-42(52)40(25-31)39-28-44(54)38-19-23-50-41(38)6-3-5-33-27-34(46(48)49)11-14-37(33)39/h9-11,14-16,18-19,22-23,25-27,32,35,39,46,52-54H,2,4,6-8,12-13,17,20-21,24,28-29,48-49H2,1H3/p-1
InChIKeyOIQHEOQSCFYNGV-UHFFFAOYSA-M
XLogP7.55
TPSA154.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.95
LogP ≤ 57.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[3-oxo-5-(2-propyl-1-bicyclo[3.2.1]octanyl)pent-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate with MolForge

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Related Compounds

(12R)-12-[5-[2-[5-[(E)-5-[(1R,3S)-1-butyl-3-hydroxycyclopentyl]-3-oxopent-4-enyl]-2-hydroxyphenoxy]ethyl]-2-hydroxyphenyl]-16-(diaminomethyl)-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate
CID 162816803
(12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R,10R)-10-hydroxy-9-methyl-3-oxo-11-phenylundec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate
CID 162914009
(12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[1-[(3S)-3-methyl-5-phenylpentyl]cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5(9),7,14,16-pentaen-2-yn-10-one
CID 162791810
19-amino-12-[5-[2-[5-[5-(1-butylcyclopentyl)-3-oxopent-4-enyl]-2-hydroxyphenoxy]ethyl]-2-hydroxyphenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5(9),7,14,20-pentaen-2-yn-10-one
CID 162827568
30-(diaminomethyl)-3,11-dihydroxy-17-oxo-21-propyl-9-oxa-26,27-dithia-37-azaoctacyclo[27.13.2.220,24.12,6.110,14.120,24.032,43.036,40]nonatetraconta-2,4,6(49),10,12,14(48),18,29(44),30,32(43),36,38,40-tridecaen-33-yn-41-olate
CID 162948499
1-[3-[2-[3-[[4-(diaminomethyl)phenyl]methyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]dec-4-en-3-one
CID 162823784
1-[3-[2-[3-[6-(diaminomethyl)-4-(hydroxymethyl)-2-(1H-pyrrole-3-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]dec-4-en-3-one
CID 162828834
1-[3-[2-[3-[(4-aminophenyl)methyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]dec-4-en-3-one
CID 163096000
(6R)-6-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dec-4-en-3-one
CID 162944026
(3R)-3-[4-(diaminomethyl)phenyl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-9-[(2S)-2-hydroxypropyl]-3-oxotetradec-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate
CID 162808740
3-[4-(diaminomethyl)phenyl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-(11-hydroxy-3-oxododec-4-enyl)phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate
CID 162972895
(4R,5R)-1-[3-[[3-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxy-4-pentyldecan-3-one
CID 163158173

Frequently Asked Questions

What is the IUPAC name of 16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[3-oxo-5-(2-propyl-1-bicyclo[3.2.1]octanyl)pent-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate?
The IUPAC name of 16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[3-oxo-5-(2-propyl-1-bicyclo[3.2.1]octanyl)pent-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate (CID 162871688) is 16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[3-oxo-5-(2-propyl-1-bicyclo[3.2.1]octanyl)pent-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate.
What is the SMILES notation for 16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[3-oxo-5-(2-propyl-1-bicyclo[3.2.1]octanyl)pent-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate?
The canonical SMILES for 16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[3-oxo-5-(2-propyl-1-bicyclo[3.2.1]octanyl)pent-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate is CCCC1CCC2CCC1(C=CC(=O)CCc1ccc(O)c(OCCc3ccc(O)c(C4CC([O-])=C5C=CN=C5CC#Cc5cc(C(N)N)ccc54)c3)c1)C2.
What is the InChIKey of 16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[3-oxo-5-(2-propyl-1-bicyclo[3.2.1]octanyl)pent-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate?
The InChIKey is OIQHEOQSCFYNGV-UHFFFAOYSA-M. The full InChI is InChI=1S/C47H53N3O5/c1-2-4-35-12-7-32-17-21-47(35,29-32)22-18-36(51)13-8-30-10-16-43(53)45(26-30)55-24-20-31-9-15-42(52)40(25-31)39-28-44(54)38-19-23-50-41(38)6-3-5-33-27-34(46(48)49)11-14-37(33)39/h9-11,14-16,18-19,22-23,25-27,32,35,39,46,52-54H,2,4,6-8,12-13,17,20-21,24,28-29,48-49H2,1H3/p-1.
What are the key properties of 16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[3-oxo-5-(2-propyl-1-bicyclo[3.2.1]octanyl)pent-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate?
16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[3-oxo-5-(2-propyl-1-bicyclo[3.2.1]octanyl)pent-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate has a molecular weight of 738.95 g/mol, XLogP of 7.55, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[3-oxo-5-(2-propyl-1-bicyclo[3.2.1]octanyl)pent-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate is sourced from PubChem (CID 162871688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).