(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

C19H24ClNO3 — CID 6916444

IUPAC(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
SMILESC=CCN1CC[C@@]23CC(=O)CC[C@@]2(O)[C@@H]1Cc1ccc(O)cc13.Cl
InChIInChI=1S/C19H23NO3.ClH/c1-2-8-20-9-7-18-12-15(22)5-6-19(18,23)17(20)10-13-3-4-14(21)11-16(13)18;/h2-4,11,17,21,23H,1,5-10,12H2;1H/t17-,18-,19+;/m0./s1
InChIKeyDEVUJNGSWZDECO-OXJRKUMDSA-N
MW349.86 g/mol
LogP2.35
Rot. Bonds2

About (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

(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 (PubChem CID 6916444) has the molecular formula C19H24ClNO3 and a molecular weight of 349.86 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6916444
Molecular FormulaC19H24ClNO3
Molecular Weight349.86 g/mol
Exact Mass349.14
IUPAC Name(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
SMILESC=CCN1CC[C@@]23CC(=O)CC[C@@]2(O)[C@@H]1Cc1ccc(O)cc13.Cl
InChIInChI=1S/C19H23NO3.ClH/c1-2-8-20-9-7-18-12-15(22)5-6-19(18,23)17(20)10-13-3-4-14(21)11-16(13)18;/h2-4,11,17,21,23H,1,5-10,12H2;1H/t17-,18-,19+;/m0./s1
InChIKeyDEVUJNGSWZDECO-OXJRKUMDSA-N
XLogP2.35
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol
CID 21441705
(1R,9R,10S)-17-(cyclobutylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 57088644
(1R,9R,10S)-4,10-dihydroxy-17-(3-methyloxiran-2-yl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 175001767
(1R,9R,10S)-10-hydroxy-3-methoxy-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 13145944
(9S,10R)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 129061337
(1R,9R,10S)-10-hydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one
CID 13145934
(1R,9S,10R)-20-ethyl-9,15-dihydroxy-4,6,20-triazatetracyclo[8.7.3.01,9.012,17]icosa-12(17),13,15-triene-3,5-dione
CID 130198483
(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)-4-hydroxy-10-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 172755156
(1S,9R,10S)-16-(cyclopropylmethyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4,10-diol
CID 129159382
17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol
CID 2487

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCN1CC[C@@]23CC(=O)CC[C@@]2(O)[C@@H]1Cc1ccc(O)cc13.Cl.
What is the InChIKey of (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?
The InChIKey is DEVUJNGSWZDECO-OXJRKUMDSA-N. The full InChI is InChI=1S/C19H23NO3.ClH/c1-2-8-20-9-7-18-12-15(22)5-6-19(18,23)17(20)10-13-3-4-14(21)11-16(13)18;/h2-4,11,17,21,23H,1,5-10,12H2;1H/t17-,18-,19+;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 349.86 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 6916444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).