[(4R,4aR,7aR,12bS)-9-methoxy-3,4a-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 5-(diaminomethylideneamino)-2-ethylpentanoate

C27H38N4O4 — CID 158818529

IUPAC[(4R,4aR,7aR,12bS)-9-methoxy-3,4a-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 5-(diaminomethylideneamino)-2-ethylpentanoate
SMILESCCC(CCCN=C(N)N)C(=O)OC1=CC[C@@]2(C)[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5
InChIInChI=1S/C27H38N4O4/c1-5-16(7-6-13-30-25(28)29)24(32)34-19-10-11-26(2)20-15-17-8-9-18(33-4)22-21(17)27(26,23(19)35-22)12-14-31(20)3/h8-10,16,20,23H,5-7,11-15H2,1-4H3,(H4,28,29,30)/t16?,20-,23+,26+,27+/m1/s1
InChIKeyPBWHKORTWWFHNN-CNKCLCFGSA-N
MW482.63 g/mol
LogP2.87
Rot. Bonds8

About [(4R,4aR,7aR,12bS)-9-methoxy-3,4a-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 5-(diaminomethylideneamino)-2-ethylpentanoate

[(4R,4aR,7aR,12bS)-9-methoxy-3,4a-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 5-(diaminomethylideneamino)-2-ethylpentanoate (PubChem CID 158818529) has the molecular formula C27H38N4O4 and a molecular weight of 482.63 g/mol. Its IUPAC name is [(4R,4aR,7aR,12bS)-9-methoxy-3,4a-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 5-(diaminomethylideneamino)-2-ethylpentanoate.

Molecular Properties

Compound Name[(4R,4aR,7aR,12bS)-9-methoxy-3,4a-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 5-(diaminomethylideneamino)-2-ethylpentanoate
PubChem CID158818529
Molecular FormulaC27H38N4O4
Molecular Weight482.63 g/mol
Exact Mass482.29
IUPAC Name[(4R,4aR,7aR,12bS)-9-methoxy-3,4a-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 5-(diaminomethylideneamino)-2-ethylpentanoate
SMILESCCC(CCCN=C(N)N)C(=O)OC1=CC[C@@]2(C)[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5
InChIInChI=1S/C27H38N4O4/c1-5-16(7-6-13-30-25(28)29)24(32)34-19-10-11-26(2)20-15-17-8-9-18(33-4)22-21(17)27(26,23(19)35-22)12-14-31(20)3/h8-10,16,20,23H,5-7,11-15H2,1-4H3,(H4,28,29,30)/t16?,20-,23+,26+,27+/m1/s1
InChIKeyPBWHKORTWWFHNN-CNKCLCFGSA-N
XLogP2.87
TPSA112.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [(4R,4aR,7aR,12bS)-9-methoxy-3,4a-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 5-(diaminomethylideneamino)-2-ethylpentanoate with MolForge

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Related Compounds

[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-aminopropanoate
CID 122670379
[(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-4a-pentanoyloxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] pentanoate
CID 139441563
[(2S)-1-[[(4S,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate
CID 140789040
bis[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] butanedioate
CID 122670647
[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-[2-[2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxoethoxy]ethoxy]acetate
CID 71188057
[(4S,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R)-2-hydroxy-2-phenylacetate
CID 140789534
(2S,3S)-4-[[(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2,3-diacetyloxy-4-oxobutanoic acid
CID 129184132
(2R,3R)-4-[[(4S,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2,3-diacetyloxy-4-oxobutanoic acid
CID 140789457
(2S)-2-[(2S)-2-[(2R,3R)-4-[[(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2,3-dihydroxy-4-oxobutanoyl]oxypropanoyl]oxypropanoic acid
CID 129211267
3-[[2-[[1-[[1-[(4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl)oxycarbonyl]piperidin-2-yl]methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropanoic acid
CID 77487633
5-[1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-4-amino-5-oxopentanoic acid;hydrochloride
CID 122671213
[(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[(2S)-2-hydroxy-2-phenylacetyl]oxypropanoate
CID 129184172

Frequently Asked Questions

What is the IUPAC name of [(4R,4aR,7aR,12bS)-9-methoxy-3,4a-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 5-(diaminomethylideneamino)-2-ethylpentanoate?
The IUPAC name of [(4R,4aR,7aR,12bS)-9-methoxy-3,4a-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 5-(diaminomethylideneamino)-2-ethylpentanoate (CID 158818529) is [(4R,4aR,7aR,12bS)-9-methoxy-3,4a-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 5-(diaminomethylideneamino)-2-ethylpentanoate.
What is the SMILES notation for [(4R,4aR,7aR,12bS)-9-methoxy-3,4a-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 5-(diaminomethylideneamino)-2-ethylpentanoate?
The canonical SMILES for [(4R,4aR,7aR,12bS)-9-methoxy-3,4a-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 5-(diaminomethylideneamino)-2-ethylpentanoate is CCC(CCCN=C(N)N)C(=O)OC1=CC[C@@]2(C)[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5.
What is the InChIKey of [(4R,4aR,7aR,12bS)-9-methoxy-3,4a-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 5-(diaminomethylideneamino)-2-ethylpentanoate?
The InChIKey is PBWHKORTWWFHNN-CNKCLCFGSA-N. The full InChI is InChI=1S/C27H38N4O4/c1-5-16(7-6-13-30-25(28)29)24(32)34-19-10-11-26(2)20-15-17-8-9-18(33-4)22-21(17)27(26,23(19)35-22)12-14-31(20)3/h8-10,16,20,23H,5-7,11-15H2,1-4H3,(H4,28,29,30)/t16?,20-,23+,26+,27+/m1/s1.
What are the key properties of [(4R,4aR,7aR,12bS)-9-methoxy-3,4a-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 5-(diaminomethylideneamino)-2-ethylpentanoate?
[(4R,4aR,7aR,12bS)-9-methoxy-3,4a-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 5-(diaminomethylideneamino)-2-ethylpentanoate has a molecular weight of 482.63 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aR,7aR,12bS)-9-methoxy-3,4a-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 5-(diaminomethylideneamino)-2-ethylpentanoate is sourced from PubChem (CID 158818529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).