cyclopropylmethyl-ethyl-[(1R,5S,6R,14S)-5-hydroxy-14-methyl-11-nitroso-2-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-yl]-methylazanium

C22H29N2O4+ — CID 129215147

IUPACcyclopropylmethyl-ethyl-[(1R,5S,6R,14S)-5-hydroxy-14-methyl-11-nitroso-2-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-yl]-methylazanium
SMILESCC[N+](C)(CC1CC1)[C@@H]1Cc2ccc(N=O)c3c2[C@@]2(C)[C@@H](O3)C(=O)CC[C@@]12O
InChIInChI=1S/C22H29N2O4/c1-4-24(3,12-13-5-6-13)17-11-14-7-8-15(23-27)19-18(14)21(2)20(28-19)16(25)9-10-22(17,21)26/h7-8,13,17,20,26H,4-6,9-12H2,1-3H3/q+1/t17-,20+,21+,22-,24?/m1/s1
InChIKeyBHKNDXGLVROMRQ-LRCPVQSPSA-N
MW385.48 g/mol
LogP3.00
Rot. Bonds5

About cyclopropylmethyl-ethyl-[(1R,5S,6R,14S)-5-hydroxy-14-methyl-11-nitroso-2-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-yl]-methylazanium

cyclopropylmethyl-ethyl-[(1R,5S,6R,14S)-5-hydroxy-14-methyl-11-nitroso-2-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-yl]-methylazanium (PubChem CID 129215147) has the molecular formula C22H29N2O4+ and a molecular weight of 385.48 g/mol. Its IUPAC name is cyclopropylmethyl-ethyl-[(1R,5S,6R,14S)-5-hydroxy-14-methyl-11-nitroso-2-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-yl]-methylazanium.

Molecular Properties

Compound Namecyclopropylmethyl-ethyl-[(1R,5S,6R,14S)-5-hydroxy-14-methyl-11-nitroso-2-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-yl]-methylazanium
PubChem CID129215147
Molecular FormulaC22H29N2O4+
Molecular Weight385.48 g/mol
Exact Mass385.21
IUPAC Namecyclopropylmethyl-ethyl-[(1R,5S,6R,14S)-5-hydroxy-14-methyl-11-nitroso-2-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-yl]-methylazanium
SMILESCC[N+](C)(CC1CC1)[C@@H]1Cc2ccc(N=O)c3c2[C@@]2(C)[C@@H](O3)C(=O)CC[C@@]12O
InChIInChI=1S/C22H29N2O4/c1-4-24(3,12-13-5-6-13)17-11-14-7-8-15(23-27)19-18(14)21(2)20(28-19)16(25)9-10-22(17,21)26/h7-8,13,17,20,26H,4-6,9-12H2,1-3H3/q+1/t17-,20+,21+,22-,24?/m1/s1
InChIKeyBHKNDXGLVROMRQ-LRCPVQSPSA-N
XLogP3.00
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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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
(1R,5S,6R,14S)-6-[ethyl(prop-2-enyl)amino]-5-hydroxy-14-methyl-11-prop-2-enoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one
CID 126682460
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,7aR,12bR)-4a,9-dinitroso-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 118951864
[(7R,8S,12R,13S)-7-[ethyl(methyl)amino]-8-hydroxy-13-methyl-11-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-trien-2-yl] trifluoromethanesulfonate
CID 131966849
(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
(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
(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
(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
(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
(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
3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one bromide
CID 53395210

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl-ethyl-[(1R,5S,6R,14S)-5-hydroxy-14-methyl-11-nitroso-2-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-yl]-methylazanium?
The IUPAC name of cyclopropylmethyl-ethyl-[(1R,5S,6R,14S)-5-hydroxy-14-methyl-11-nitroso-2-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-yl]-methylazanium (CID 129215147) is cyclopropylmethyl-ethyl-[(1R,5S,6R,14S)-5-hydroxy-14-methyl-11-nitroso-2-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-yl]-methylazanium.
What is the SMILES notation for cyclopropylmethyl-ethyl-[(1R,5S,6R,14S)-5-hydroxy-14-methyl-11-nitroso-2-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-yl]-methylazanium?
The canonical SMILES for cyclopropylmethyl-ethyl-[(1R,5S,6R,14S)-5-hydroxy-14-methyl-11-nitroso-2-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-yl]-methylazanium is CC[N+](C)(CC1CC1)[C@@H]1Cc2ccc(N=O)c3c2[C@@]2(C)[C@@H](O3)C(=O)CC[C@@]12O.
What is the InChIKey of cyclopropylmethyl-ethyl-[(1R,5S,6R,14S)-5-hydroxy-14-methyl-11-nitroso-2-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-yl]-methylazanium?
The InChIKey is BHKNDXGLVROMRQ-LRCPVQSPSA-N. The full InChI is InChI=1S/C22H29N2O4/c1-4-24(3,12-13-5-6-13)17-11-14-7-8-15(23-27)19-18(14)21(2)20(28-19)16(25)9-10-22(17,21)26/h7-8,13,17,20,26H,4-6,9-12H2,1-3H3/q+1/t17-,20+,21+,22-,24?/m1/s1.
What are the key properties of cyclopropylmethyl-ethyl-[(1R,5S,6R,14S)-5-hydroxy-14-methyl-11-nitroso-2-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-yl]-methylazanium?
cyclopropylmethyl-ethyl-[(1R,5S,6R,14S)-5-hydroxy-14-methyl-11-nitroso-2-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-yl]-methylazanium has a molecular weight of 385.48 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl-ethyl-[(1R,5S,6R,14S)-5-hydroxy-14-methyl-11-nitroso-2-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-yl]-methylazanium is sourced from PubChem (CID 129215147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).