(1R,9R,10S)-13-hydrazinylidene-3,10-dihydroxy-17-methyl-17-prop-2-enyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide

C21H27N4O3+ — CID 123628987

IUPAC(1R,9R,10S)-13-hydrazinylidene-3,10-dihydroxy-17-methyl-17-prop-2-enyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide
SMILESC=CC[N+]1(C)CC[C@]23CC(=NN)C=C[C@@]2(O)[C@H]1Cc1ccc(C(N)=O)c(O)c13
InChIInChI=1S/C21H26N4O3/c1-3-9-25(2)10-8-20-12-14(24-23)6-7-21(20,28)16(25)11-13-4-5-15(19(22)27)18(26)17(13)20/h3-7,16,28H,1,8-12,23H2,2H3,(H2-,22,26,27)/p+1/t16-,20-,21-,25?/m1/s1
InChIKeyVMPQWAOPIZWYHR-ZLLIHNSESA-O
MW383.47 g/mol
LogP0.70
Rot. Bonds3

About (1R,9R,10S)-13-hydrazinylidene-3,10-dihydroxy-17-methyl-17-prop-2-enyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide

(1R,9R,10S)-13-hydrazinylidene-3,10-dihydroxy-17-methyl-17-prop-2-enyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide (PubChem CID 123628987) has the molecular formula C21H27N4O3+ and a molecular weight of 383.47 g/mol. Its IUPAC name is (1R,9R,10S)-13-hydrazinylidene-3,10-dihydroxy-17-methyl-17-prop-2-enyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide.

Molecular Properties

Compound Name(1R,9R,10S)-13-hydrazinylidene-3,10-dihydroxy-17-methyl-17-prop-2-enyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide
PubChem CID123628987
Molecular FormulaC21H27N4O3+
Molecular Weight383.47 g/mol
Exact Mass383.21
IUPAC Name(1R,9R,10S)-13-hydrazinylidene-3,10-dihydroxy-17-methyl-17-prop-2-enyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide
SMILESC=CC[N+]1(C)CC[C@]23CC(=NN)C=C[C@@]2(O)[C@H]1Cc1ccc(C(N)=O)c(O)c13
InChIInChI=1S/C21H26N4O3/c1-3-9-25(2)10-8-20-12-14(24-23)6-7-21(20,28)16(25)11-13-4-5-15(19(22)27)18(26)17(13)20/h3-7,16,28H,1,8-12,23H2,2H3,(H2-,22,26,27)/p+1/t16-,20-,21-,25?/m1/s1
InChIKeyVMPQWAOPIZWYHR-ZLLIHNSESA-O
XLogP0.70
TPSA121.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(1S,9R,13R)-3,13-dihydroxy-17-methyl-17-prop-2-enyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide
CID 143765078
(1R,9R,10S)-3,10-dihydroxy-17,17-dimethyl-13-oxo-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;yttrium
CID 159492358
(1R,9R,10S)-17-(cyclobutylmethyl)-3,10-dihydroxy-17-methyl-13-oxo-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;yttrium
CID 159835418
(1S,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1S,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1S,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-13-methylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1S,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-13-methylidene-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;iodomethane;diiodide
CID 162167094
(1R,9R,10S)-3,10,13-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide
CID 118895127
[(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] 2-methylpropanoate iodide
CID 157269168
(4R,4aS,7S,7aR,12bS)-4a,7-dihydroxy-3-methyl-3-prop-2-enyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-4a,7-dihydroxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;(1R,9R,10S,13R)-17-(cyclobutylmethyl)-3,10,13-trihydroxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide;(1S,9R,10R,13R)-3,13-dihydroxy-17-methyl-17-prop-2-enyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide;(1R,9R,10R)-17,17-dimethyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1R,9R,10R)-3-hydroxy-17,17-dimethyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;heptabromide
CID 158987348
(4R,4aS,12bS)-4a-hydroxy-3-methyl-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;(1S,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1S,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-13-methylidene-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1R,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-13-oxo-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1R,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-13-oxo-N-[2-(4-phenylphenyl)ethyl]-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1R,9R,10S)-3,10-dihydroxy-17-methyl-13-oxo-17-prop-2-enyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;heptachloride
CID 159818775
(1R,10R,11S)-4,11-dihydroxy-18-methyl-18-prop-2-enyl-6-oxa-18-azoniapentacyclo[8.5.3.01,11.02,8.05,7]octadeca-2,4,7-trien-14-one
CID 87720913
(1S,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-13-methylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 56846972
(8aS,9R)-9-(dimethylamino)-4,8a-dihydroxy-4b-methyl-5,6,7,8,9,10-hexahydrophenanthrene-3-carboxamide
CID 88559003
(2'S,6S)-1,2'-dihydroxy-6,7-dimethyl-5'-oxospiro[6,7,8,9-tetrahydro-5H-benzo[8]annulene-10,1'-cyclohexane]-2-carboxamide
CID 174165709

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10S)-13-hydrazinylidene-3,10-dihydroxy-17-methyl-17-prop-2-enyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide?
The IUPAC name of (1R,9R,10S)-13-hydrazinylidene-3,10-dihydroxy-17-methyl-17-prop-2-enyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide (CID 123628987) is (1R,9R,10S)-13-hydrazinylidene-3,10-dihydroxy-17-methyl-17-prop-2-enyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide.
What is the SMILES notation for (1R,9R,10S)-13-hydrazinylidene-3,10-dihydroxy-17-methyl-17-prop-2-enyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide?
The canonical SMILES for (1R,9R,10S)-13-hydrazinylidene-3,10-dihydroxy-17-methyl-17-prop-2-enyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide is C=CC[N+]1(C)CC[C@]23CC(=NN)C=C[C@@]2(O)[C@H]1Cc1ccc(C(N)=O)c(O)c13.
What is the InChIKey of (1R,9R,10S)-13-hydrazinylidene-3,10-dihydroxy-17-methyl-17-prop-2-enyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide?
The InChIKey is VMPQWAOPIZWYHR-ZLLIHNSESA-O. The full InChI is InChI=1S/C21H26N4O3/c1-3-9-25(2)10-8-20-12-14(24-23)6-7-21(20,28)16(25)11-13-4-5-15(19(22)27)18(26)17(13)20/h3-7,16,28H,1,8-12,23H2,2H3,(H2-,22,26,27)/p+1/t16-,20-,21-,25?/m1/s1.
What are the key properties of (1R,9R,10S)-13-hydrazinylidene-3,10-dihydroxy-17-methyl-17-prop-2-enyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide?
(1R,9R,10S)-13-hydrazinylidene-3,10-dihydroxy-17-methyl-17-prop-2-enyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide has a molecular weight of 383.47 g/mol, XLogP of 0.70, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10S)-13-hydrazinylidene-3,10-dihydroxy-17-methyl-17-prop-2-enyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide is sourced from PubChem (CID 123628987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).