7-[cyclopropylmethyl(ethyl)amino]-13-ethyl-11-methylidene-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-triene-2,8-diol

C23H31NO3 — CID 91254385

IUPAC7-[cyclopropylmethyl(ethyl)amino]-13-ethyl-11-methylidene-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-triene-2,8-diol
SMILESC=C1CCC2(O)C(N(CC)CC3CC3)Cc3ccc(O)c4c3C2(CC)C1O4
InChIInChI=1S/C23H31NO3/c1-4-22-19-16-8-9-17(25)20(19)27-21(22)14(3)10-11-23(22,26)18(12-16)24(5-2)13-15-6-7-15/h8-9,15,18,21,25-26H,3-7,10-13H2,1-2H3
InChIKeyLYTAWCLUJHVVGI-UHFFFAOYSA-N
MW369.51 g/mol
LogP3.54
Rot. Bonds5

About 7-[cyclopropylmethyl(ethyl)amino]-13-ethyl-11-methylidene-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-triene-2,8-diol

7-[cyclopropylmethyl(ethyl)amino]-13-ethyl-11-methylidene-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-triene-2,8-diol (PubChem CID 91254385) has the molecular formula C23H31NO3 and a molecular weight of 369.51 g/mol. Its IUPAC name is 7-[cyclopropylmethyl(ethyl)amino]-13-ethyl-11-methylidene-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-triene-2,8-diol.

Molecular Properties

Compound Name7-[cyclopropylmethyl(ethyl)amino]-13-ethyl-11-methylidene-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-triene-2,8-diol
PubChem CID91254385
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC Name7-[cyclopropylmethyl(ethyl)amino]-13-ethyl-11-methylidene-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-triene-2,8-diol
SMILESC=C1CCC2(O)C(N(CC)CC3CC3)Cc3ccc(O)c4c3C2(CC)C1O4
InChIInChI=1S/C23H31NO3/c1-4-22-19-16-8-9-17(25)20(19)27-21(22)14(3)10-11-23(22,26)18(12-16)24(5-2)13-15-6-7-15/h8-9,15,18,21,25-26H,3-7,10-13H2,1-2H3
InChIKeyLYTAWCLUJHVVGI-UHFFFAOYSA-N
XLogP3.54
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-[cyclopropylmethyl(ethyl)amino]-13-ethyl-11-methylidene-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-triene-2,8-diol with MolForge

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Related Compounds

(1R,5S,6R,14S)-6-[ethyl(prop-2-enyl)amino]-5,11-dihydroxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one
CID 130206743
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
(4R,4aS)-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 153196471
(7aS,12bS)-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 122630016
(4R,12bS)-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 69090974
(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol;iodomethane
CID 25256052
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol;hydrochloride
CID 131632130
(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
(8S,12S,13S)-13-[2-(cyclopropylmethylamino)ethyl]-11-methylidene-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-triene-2,8-diol
CID 138654738
(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol bromide
CID 162317725
(6R)-6-[cyclopropylmethyl(ethyl)amino]-11-hydroxy-5-(2-methylpropoxy)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one
CID 71012336
2-[[(1S,5S,6R)-6-[cyclopropylmethyl(ethyl)amino]-11-hydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-5-yl]oxy]acetic acid
CID 70962577

Frequently Asked Questions

What is the IUPAC name of 7-[cyclopropylmethyl(ethyl)amino]-13-ethyl-11-methylidene-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-triene-2,8-diol?
The IUPAC name of 7-[cyclopropylmethyl(ethyl)amino]-13-ethyl-11-methylidene-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-triene-2,8-diol (CID 91254385) is 7-[cyclopropylmethyl(ethyl)amino]-13-ethyl-11-methylidene-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-triene-2,8-diol.
What is the SMILES notation for 7-[cyclopropylmethyl(ethyl)amino]-13-ethyl-11-methylidene-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-triene-2,8-diol?
The canonical SMILES for 7-[cyclopropylmethyl(ethyl)amino]-13-ethyl-11-methylidene-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-triene-2,8-diol is C=C1CCC2(O)C(N(CC)CC3CC3)Cc3ccc(O)c4c3C2(CC)C1O4.
What is the InChIKey of 7-[cyclopropylmethyl(ethyl)amino]-13-ethyl-11-methylidene-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-triene-2,8-diol?
The InChIKey is LYTAWCLUJHVVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO3/c1-4-22-19-16-8-9-17(25)20(19)27-21(22)14(3)10-11-23(22,26)18(12-16)24(5-2)13-15-6-7-15/h8-9,15,18,21,25-26H,3-7,10-13H2,1-2H3.
What are the key properties of 7-[cyclopropylmethyl(ethyl)amino]-13-ethyl-11-methylidene-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-triene-2,8-diol?
7-[cyclopropylmethyl(ethyl)amino]-13-ethyl-11-methylidene-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-triene-2,8-diol has a molecular weight of 369.51 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[cyclopropylmethyl(ethyl)amino]-13-ethyl-11-methylidene-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-triene-2,8-diol is sourced from PubChem (CID 91254385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).