N-[[(4R,4aR,7R,7aR,12bS)-11-amino-7-hydroxy-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[2-(2-prop-2-ynoxyethoxy)ethoxy]acetamide

C27H35N3O8 — CID 87399116

IUPACN-[[(4R,4aR,7R,7aR,12bS)-11-amino-7-hydroxy-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[2-(2-prop-2-ynoxyethoxy)ethoxy]acetamide
SMILESC#CCOCCOCCOCC(=O)NO[C@]1(O)C=C[C@H]2[C@H]3Cc4c(N)cc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5
InChIInChI=1S/C27H35N3O8/c1-4-9-34-10-11-35-12-13-36-16-22(31)29-38-27(32)6-5-18-20-14-17-19(28)15-21(33-3)24-23(17)26(18,25(27)37-24)7-8-30(20)2/h1,5-6,15,18,20,25,32H,7-14,16,28H2,2-3H3,(H,29,31)/t18-,20+,25+,26-,27+/m0/s1
InChIKeyVOKTXQQDYBEJDV-NEZQKNGOSA-N
MW529.59 g/mol
LogP0.14
Rot. Bonds12

About N-[[(4R,4aR,7R,7aR,12bS)-11-amino-7-hydroxy-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[2-(2-prop-2-ynoxyethoxy)ethoxy]acetamide

N-[[(4R,4aR,7R,7aR,12bS)-11-amino-7-hydroxy-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[2-(2-prop-2-ynoxyethoxy)ethoxy]acetamide (PubChem CID 87399116) has the molecular formula C27H35N3O8 and a molecular weight of 529.59 g/mol. Its IUPAC name is N-[[(4R,4aR,7R,7aR,12bS)-11-amino-7-hydroxy-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[2-(2-prop-2-ynoxyethoxy)ethoxy]acetamide.

Molecular Properties

Compound NameN-[[(4R,4aR,7R,7aR,12bS)-11-amino-7-hydroxy-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[2-(2-prop-2-ynoxyethoxy)ethoxy]acetamide
PubChem CID87399116
Molecular FormulaC27H35N3O8
Molecular Weight529.59 g/mol
Exact Mass529.24
IUPAC NameN-[[(4R,4aR,7R,7aR,12bS)-11-amino-7-hydroxy-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[2-(2-prop-2-ynoxyethoxy)ethoxy]acetamide
SMILESC#CCOCCOCCOCC(=O)NO[C@]1(O)C=C[C@H]2[C@H]3Cc4c(N)cc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5
InChIInChI=1S/C27H35N3O8/c1-4-9-34-10-11-35-12-13-36-16-22(31)29-38-27(32)6-5-18-20-14-17-19(28)15-21(33-3)24-23(17)26(18,25(27)37-24)7-8-30(20)2/h1,5-6,15,18,20,25,32H,7-14,16,28H2,2-3H3,(H,29,31)/t18-,20+,25+,26-,27+/m0/s1
InChIKeyVOKTXQQDYBEJDV-NEZQKNGOSA-N
XLogP0.14
TPSA133.97 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.59
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[[(4R,4aR,7R,7aR,12bS)-11-amino-7-hydroxy-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[2-(2-prop-2-ynoxyethoxy)ethoxy]acetamide with MolForge

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Related Compounds

N-[(4R,4aR,7S,7aR,12bS)-7-hydroxy-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]acetamide
CID 69314281
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-11-(18O)oxidanyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 150532798
(4R,4aR,7S,7aR,12bS)-7-ethyl-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 152687205
(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-11-nitroso-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 174966445
(3R,7S,8R,12R)-4-methyl-13-oxa-4-azahexacyclo[12.7.1.03,8.07,12.07,22.016,21]docosa-1(22),9,14,16,18,20-hexaene-11,11,15-triol
CID 70191601
potassium;(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydride
CID 173271619
tert-butyl 3-[(4R,7R,7aR,12bS)-7-dimethylphosphoryl-9-hydroxy-3,7-dimethyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]propanoate
CID 147851319
(4S,4aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 119057827
(4S,4aR)-11-chloro-6,9-dimethoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 58589523
methyl (E)-3-[(4R,4aS,7S,7aR,12bS)-7-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]prop-2-enoate
CID 23244316
[(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
CID 24892850
S-[(4R,4aR,7R,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] ethanethioate
CID 20834257

Frequently Asked Questions

What is the IUPAC name of N-[[(4R,4aR,7R,7aR,12bS)-11-amino-7-hydroxy-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[2-(2-prop-2-ynoxyethoxy)ethoxy]acetamide?
The IUPAC name of N-[[(4R,4aR,7R,7aR,12bS)-11-amino-7-hydroxy-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[2-(2-prop-2-ynoxyethoxy)ethoxy]acetamide (CID 87399116) is N-[[(4R,4aR,7R,7aR,12bS)-11-amino-7-hydroxy-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[2-(2-prop-2-ynoxyethoxy)ethoxy]acetamide.
What is the SMILES notation for N-[[(4R,4aR,7R,7aR,12bS)-11-amino-7-hydroxy-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[2-(2-prop-2-ynoxyethoxy)ethoxy]acetamide?
The canonical SMILES for N-[[(4R,4aR,7R,7aR,12bS)-11-amino-7-hydroxy-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[2-(2-prop-2-ynoxyethoxy)ethoxy]acetamide is C#CCOCCOCCOCC(=O)NO[C@]1(O)C=C[C@H]2[C@H]3Cc4c(N)cc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5.
What is the InChIKey of N-[[(4R,4aR,7R,7aR,12bS)-11-amino-7-hydroxy-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[2-(2-prop-2-ynoxyethoxy)ethoxy]acetamide?
The InChIKey is VOKTXQQDYBEJDV-NEZQKNGOSA-N. The full InChI is InChI=1S/C27H35N3O8/c1-4-9-34-10-11-35-12-13-36-16-22(31)29-38-27(32)6-5-18-20-14-17-19(28)15-21(33-3)24-23(17)26(18,25(27)37-24)7-8-30(20)2/h1,5-6,15,18,20,25,32H,7-14,16,28H2,2-3H3,(H,29,31)/t18-,20+,25+,26-,27+/m0/s1.
What are the key properties of N-[[(4R,4aR,7R,7aR,12bS)-11-amino-7-hydroxy-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[2-(2-prop-2-ynoxyethoxy)ethoxy]acetamide?
N-[[(4R,4aR,7R,7aR,12bS)-11-amino-7-hydroxy-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[2-(2-prop-2-ynoxyethoxy)ethoxy]acetamide has a molecular weight of 529.59 g/mol, XLogP of 0.14, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4R,4aR,7R,7aR,12bS)-11-amino-7-hydroxy-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[2-(2-prop-2-ynoxyethoxy)ethoxy]acetamide is sourced from PubChem (CID 87399116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).