(1R,5S,6R)-N-(cyclopropylmethyl)-N-ethyl-11-hydroxy-2-oxo-5-(3-phenylpropoxy)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-amine oxide

C29H35NO5 — CID 89265122

IUPAC(1R,5S,6R)-N-(cyclopropylmethyl)-N-ethyl-11-hydroxy-2-oxo-5-(3-phenylpropoxy)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-amine oxide
SMILESCC[N+]([O-])(CC1CC1)[C@@H]1Cc2ccc(O)c3c2C2[C@@H](O3)C(=O)CC[C@]21OCCCc1ccccc1
InChIInChI=1S/C29H35NO5/c1-2-30(33,18-20-10-11-20)24-17-21-12-13-22(31)27-25(21)26-28(35-27)23(32)14-15-29(24,26)34-16-6-9-19-7-4-3-5-8-19/h3-5,7-8,12-13,20,24,26,28,31H,2,6,9-11,14-18H2,1H3/t24-,26?,28+,29-,30?/m1/s1
InChIKeyHMZJKRRVRJFOTN-FTBNKIDXSA-N
MW477.60 g/mol
LogP4.66
Rot. Bonds9

About (1R,5S,6R)-N-(cyclopropylmethyl)-N-ethyl-11-hydroxy-2-oxo-5-(3-phenylpropoxy)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-amine oxide

(1R,5S,6R)-N-(cyclopropylmethyl)-N-ethyl-11-hydroxy-2-oxo-5-(3-phenylpropoxy)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-amine oxide (PubChem CID 89265122) has the molecular formula C29H35NO5 and a molecular weight of 477.60 g/mol. Its IUPAC name is (1R,5S,6R)-N-(cyclopropylmethyl)-N-ethyl-11-hydroxy-2-oxo-5-(3-phenylpropoxy)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-amine oxide.

Molecular Properties

Compound Name(1R,5S,6R)-N-(cyclopropylmethyl)-N-ethyl-11-hydroxy-2-oxo-5-(3-phenylpropoxy)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-amine oxide
PubChem CID89265122
Molecular FormulaC29H35NO5
Molecular Weight477.60 g/mol
Exact Mass477.25
IUPAC Name(1R,5S,6R)-N-(cyclopropylmethyl)-N-ethyl-11-hydroxy-2-oxo-5-(3-phenylpropoxy)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-amine oxide
SMILESCC[N+]([O-])(CC1CC1)[C@@H]1Cc2ccc(O)c3c2C2[C@@H](O3)C(=O)CC[C@]21OCCCc1ccccc1
InChIInChI=1S/C29H35NO5/c1-2-30(33,18-20-10-11-20)24-17-21-12-13-22(31)27-25(21)26-28(35-27)23(32)14-15-29(24,26)34-16-6-9-19-7-4-3-5-8-19/h3-5,7-8,12-13,20,24,26,28,31H,2,6,9-11,14-18H2,1H3/t24-,26?,28+,29-,30?/m1/s1
InChIKeyHMZJKRRVRJFOTN-FTBNKIDXSA-N
XLogP4.66
TPSA78.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.60
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(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
(7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-(3-phenylpropoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 122630009
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-4a-(3-phenylpropoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;but-2-yne
CID 159707520
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-(3-phenylpropoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride
CID 68537332
(4R,4aS,7aR,12bS)-3-ethyl-9-hydroxy-4a-(3-phenylpropoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 68537497
(1R,5S,6R,14S)-6-[ethyl(prop-2-enyl)amino]-11-hydroxy-14-methyl-5-(3-phenylpropoxy)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one
CID 130291614
cyclopropylmethyl-ethyl-methyl-[(1R,2R,5S,6R)-2,5,11-trihydroxy-4-propoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-yl]azanium
CID 71098356
(4R,4aS,7aR,12bR)-3-ethyl-9-hydroxy-7a-methyl-4a-(3-phenylpropoxy)-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 68541182
(4aS,7aR,12bS)-4a-butoxy-3-(cyclopropylmethyl)-9-hydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 10069397
(4R,4aS,7aR,12bS)-4a-butoxy-3-(cyclopropylmethyl)-9-hydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride
CID 68536042
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
(4-amino-10-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-17-yl) 6-phenylhexyl carbonate
CID 58206279

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R)-N-(cyclopropylmethyl)-N-ethyl-11-hydroxy-2-oxo-5-(3-phenylpropoxy)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-amine oxide?
The IUPAC name of (1R,5S,6R)-N-(cyclopropylmethyl)-N-ethyl-11-hydroxy-2-oxo-5-(3-phenylpropoxy)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-amine oxide (CID 89265122) is (1R,5S,6R)-N-(cyclopropylmethyl)-N-ethyl-11-hydroxy-2-oxo-5-(3-phenylpropoxy)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-amine oxide.
What is the SMILES notation for (1R,5S,6R)-N-(cyclopropylmethyl)-N-ethyl-11-hydroxy-2-oxo-5-(3-phenylpropoxy)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-amine oxide?
The canonical SMILES for (1R,5S,6R)-N-(cyclopropylmethyl)-N-ethyl-11-hydroxy-2-oxo-5-(3-phenylpropoxy)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-amine oxide is CC[N+]([O-])(CC1CC1)[C@@H]1Cc2ccc(O)c3c2C2[C@@H](O3)C(=O)CC[C@]21OCCCc1ccccc1.
What is the InChIKey of (1R,5S,6R)-N-(cyclopropylmethyl)-N-ethyl-11-hydroxy-2-oxo-5-(3-phenylpropoxy)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-amine oxide?
The InChIKey is HMZJKRRVRJFOTN-FTBNKIDXSA-N. The full InChI is InChI=1S/C29H35NO5/c1-2-30(33,18-20-10-11-20)24-17-21-12-13-22(31)27-25(21)26-28(35-27)23(32)14-15-29(24,26)34-16-6-9-19-7-4-3-5-8-19/h3-5,7-8,12-13,20,24,26,28,31H,2,6,9-11,14-18H2,1H3/t24-,26?,28+,29-,30?/m1/s1.
What are the key properties of (1R,5S,6R)-N-(cyclopropylmethyl)-N-ethyl-11-hydroxy-2-oxo-5-(3-phenylpropoxy)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-amine oxide?
(1R,5S,6R)-N-(cyclopropylmethyl)-N-ethyl-11-hydroxy-2-oxo-5-(3-phenylpropoxy)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-amine oxide has a molecular weight of 477.60 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R)-N-(cyclopropylmethyl)-N-ethyl-11-hydroxy-2-oxo-5-(3-phenylpropoxy)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-amine oxide is sourced from PubChem (CID 89265122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).