(1R,5S,6R,14S)-6-(cyclopropylmethylamino)-14-ethyl-5,11-dihydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one;hydrochloride

C20H26ClNO4 — CID 46232166

IUPAC(1R,5S,6R,14S)-6-(cyclopropylmethylamino)-14-ethyl-5,11-dihydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one;hydrochloride
SMILESCC[C@]12c3c4ccc(O)c3O[C@H]1C(=O)CC[C@@]2(O)[C@H](NCC1CC1)C4.Cl
InChIInChI=1S/C20H25NO4.ClH/c1-2-19-16-12-5-6-13(22)17(16)25-18(19)14(23)7-8-20(19,24)15(9-12)21-10-11-3-4-11;/h5-6,11,15,18,21-22,24H,2-4,7-10H2,1H3;1H/t15-,18+,19+,20-;/m1./s1
InChIKeyZBCRIISHZLGFCK-ITLPAZOVSA-N
MW379.88 g/mol
LogP2.24
Rot. Bonds4

About (1R,5S,6R,14S)-6-(cyclopropylmethylamino)-14-ethyl-5,11-dihydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one;hydrochloride

(1R,5S,6R,14S)-6-(cyclopropylmethylamino)-14-ethyl-5,11-dihydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one;hydrochloride (PubChem CID 46232166) has the molecular formula C20H26ClNO4 and a molecular weight of 379.88 g/mol. Its IUPAC name is (1R,5S,6R,14S)-6-(cyclopropylmethylamino)-14-ethyl-5,11-dihydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one;hydrochloride.

Molecular Properties

Compound Name(1R,5S,6R,14S)-6-(cyclopropylmethylamino)-14-ethyl-5,11-dihydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one;hydrochloride
PubChem CID46232166
Molecular FormulaC20H26ClNO4
Molecular Weight379.88 g/mol
Exact Mass379.16
IUPAC Name(1R,5S,6R,14S)-6-(cyclopropylmethylamino)-14-ethyl-5,11-dihydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one;hydrochloride
SMILESCC[C@]12c3c4ccc(O)c3O[C@H]1C(=O)CC[C@@]2(O)[C@H](NCC1CC1)C4.Cl
InChIInChI=1S/C20H25NO4.ClH/c1-2-19-16-12-5-6-13(22)17(16)25-18(19)14(23)7-8-20(19,24)15(9-12)21-10-11-3-4-11;/h5-6,11,15,18,21-22,24H,2-4,7-10H2,1H3;1H/t15-,18+,19+,20-;/m1./s1
InChIKeyZBCRIISHZLGFCK-ITLPAZOVSA-N
XLogP2.24
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.88
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R,5S,6R,14S)-6-(cyclopropylmethylamino)-14-ethyl-5,11-dihydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(cyclopropylmethylamino)-14-ethyl-5,11-dihydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one
CID 46216743
(1R,5S,14S)-6-(tert-butylamino)-14-ethyl-5,11-dihydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one
CID 71042855
(14S)-11-hydroxy-5-methoxy-6-(methylamino)-14-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one
CID 54268600
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;ethanol
CID 67092181
(1R,4R,12R,16S)-3-(cyclopropylmethyl)-9,16-dihydroxy-11-oxa-3-azapentacyclo[8.6.1.01,12.04,16.06,17]heptadeca-6(17),7,9-trien-13-one
CID 86280262
(4R,4aS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 163527606
(4R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 126683369
(4R,4aS,7aR,12bR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 13307246
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;iodomethane
CID 67533950
(4R,12R,16S)-9,16-dihydroxy-3-methyl-11-oxa-3-azapentacyclo[8.6.1.01,12.04,16.06,17]heptadeca-6(17),7,9-trien-13-one
CID 129172833
(1S,5S,13R,17R)-4-(cyclopropylmethyl)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one
CID 118245189
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methane
CID 112756119

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R,14S)-6-(cyclopropylmethylamino)-14-ethyl-5,11-dihydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one;hydrochloride?
The IUPAC name of (1R,5S,6R,14S)-6-(cyclopropylmethylamino)-14-ethyl-5,11-dihydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one;hydrochloride (CID 46232166) is (1R,5S,6R,14S)-6-(cyclopropylmethylamino)-14-ethyl-5,11-dihydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one;hydrochloride.
What is the SMILES notation for (1R,5S,6R,14S)-6-(cyclopropylmethylamino)-14-ethyl-5,11-dihydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one;hydrochloride?
The canonical SMILES for (1R,5S,6R,14S)-6-(cyclopropylmethylamino)-14-ethyl-5,11-dihydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one;hydrochloride is CC[C@]12c3c4ccc(O)c3O[C@H]1C(=O)CC[C@@]2(O)[C@H](NCC1CC1)C4.Cl.
What is the InChIKey of (1R,5S,6R,14S)-6-(cyclopropylmethylamino)-14-ethyl-5,11-dihydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one;hydrochloride?
The InChIKey is ZBCRIISHZLGFCK-ITLPAZOVSA-N. The full InChI is InChI=1S/C20H25NO4.ClH/c1-2-19-16-12-5-6-13(22)17(16)25-18(19)14(23)7-8-20(19,24)15(9-12)21-10-11-3-4-11;/h5-6,11,15,18,21-22,24H,2-4,7-10H2,1H3;1H/t15-,18+,19+,20-;/m1./s1.
What are the key properties of (1R,5S,6R,14S)-6-(cyclopropylmethylamino)-14-ethyl-5,11-dihydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one;hydrochloride?
(1R,5S,6R,14S)-6-(cyclopropylmethylamino)-14-ethyl-5,11-dihydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one;hydrochloride has a molecular weight of 379.88 g/mol, XLogP of 2.24, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R,14S)-6-(cyclopropylmethylamino)-14-ethyl-5,11-dihydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one;hydrochloride is sourced from PubChem (CID 46232166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).