(1S,9R,10S)-13-methylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol;hydrate;hydrochloride

C17H24ClNO3 — CID 174860778

IUPAC(1S,9R,10S)-13-methylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol;hydrate;hydrochloride
SMILESC=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3)C1.Cl.O
InChIInChI=1S/C17H21NO2.ClH.H2O/c1-11-4-5-17(20)15-8-12-2-3-13(19)9-14(12)16(17,10-11)6-7-18-15;;/h2-3,9,15,18-20H,1,4-8,10H2;1H;1H2/t15-,16-,17-;;/m1../s1
InChIKeyZGUHLTMDHGGAQA-HYVHFNLTSA-N
MW325.84 g/mol
LogP1.62
Rot. Bonds

About (1S,9R,10S)-13-methylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol;hydrate;hydrochloride

(1S,9R,10S)-13-methylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol;hydrate;hydrochloride (PubChem CID 174860778) has the molecular formula C17H24ClNO3 and a molecular weight of 325.84 g/mol. Its IUPAC name is (1S,9R,10S)-13-methylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol;hydrate;hydrochloride.

Molecular Properties

Compound Name(1S,9R,10S)-13-methylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol;hydrate;hydrochloride
PubChem CID174860778
Molecular FormulaC17H24ClNO3
Molecular Weight325.84 g/mol
Exact Mass325.14
IUPAC Name(1S,9R,10S)-13-methylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol;hydrate;hydrochloride
SMILESC=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3)C1.Cl.O
InChIInChI=1S/C17H21NO2.ClH.H2O/c1-11-4-5-17(20)15-8-12-2-3-13(19)9-14(12)16(17,10-11)6-7-18-15;;/h2-3,9,15,18-20H,1,4-8,10H2;1H;1H2/t15-,16-,17-;;/m1../s1
InChIKeyZGUHLTMDHGGAQA-HYVHFNLTSA-N
XLogP1.62
TPSA83.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,9R,10S)-13-methylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol;hydrate;hydrochloride with MolForge

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Related Compounds

(1R,9R,10S)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 57466901
(1R,9R,10S)-14-methylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol
CID 70232704
(1S,9R,10S,14S)-18-methylidene-13-oxa-17-azapentacyclo[7.5.3.112,14.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol
CID 118470407
(1R,9S,10S)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol
CID 15971096
(1S,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol
CID 131964401
12-(cyclopropylmethyl)-N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-4,10-dihydroxy-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carboxamide
CID 118198030
(1S,9R,10S,13S)-13-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-10-ol
CID 143689032
(1R,9R,10S)-4,10-dihydroxy-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride
CID 5493349
(1S,9S,10S)-4,10-dihydroxy-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride
CID 6916444
(1R,9R,10S,13S)-10-hydroxy-4-methoxy-5'-methylidenespiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,4'-imidazolidine]-2'-one
CID 90228472
(1'R,9'S,10'S)-4'-methoxyspiro[1,3-dioxolane-2,13'-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene]-10'-ol
CID 138395411
(1R,13S)-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol
CID 90679265

Frequently Asked Questions

What is the IUPAC name of (1S,9R,10S)-13-methylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol;hydrate;hydrochloride?
The IUPAC name of (1S,9R,10S)-13-methylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol;hydrate;hydrochloride (CID 174860778) is (1S,9R,10S)-13-methylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol;hydrate;hydrochloride.
What is the SMILES notation for (1S,9R,10S)-13-methylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol;hydrate;hydrochloride?
The canonical SMILES for (1S,9R,10S)-13-methylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol;hydrate;hydrochloride is C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3)C1.Cl.O.
What is the InChIKey of (1S,9R,10S)-13-methylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol;hydrate;hydrochloride?
The InChIKey is ZGUHLTMDHGGAQA-HYVHFNLTSA-N. The full InChI is InChI=1S/C17H21NO2.ClH.H2O/c1-11-4-5-17(20)15-8-12-2-3-13(19)9-14(12)16(17,10-11)6-7-18-15;;/h2-3,9,15,18-20H,1,4-8,10H2;1H;1H2/t15-,16-,17-;;/m1../s1.
What are the key properties of (1S,9R,10S)-13-methylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol;hydrate;hydrochloride?
(1S,9R,10S)-13-methylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol;hydrate;hydrochloride has a molecular weight of 325.84 g/mol, XLogP of 1.62, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10S)-13-methylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol;hydrate;hydrochloride is sourced from PubChem (CID 174860778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).