1-[2-[(1R,3aS,4R,7S,8aS)-1,4-dihydroxy-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-(3-hydroxypropyl)-3-(2-phenylethyl)guanidine

C36H50N4O3 — CID 163099011

IUPAC1-[2-[(1R,3aS,4R,7S,8aS)-1,4-dihydroxy-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-(3-hydroxypropyl)-3-(2-phenylethyl)guanidine
SMILESC=C(Cc1cc2ccccc2[nH]1)[C@H]1CC[C@@](C)(O)[C@H]2CC[C@@](O)(CCN/C(=N/CCCO)NCCc3ccccc3)[C@H]2C1
InChIInChI=1S/C36H50N4O3/c1-26(23-30-24-29-11-6-7-12-33(29)40-30)28-13-16-35(2,42)31-14-17-36(43,32(31)25-28)18-21-39-34(37-19-8-22-41)38-20-15-27-9-4-3-5-10-27/h3-7,9-12,24,28,31-32,40-43H,1,8,13-23,25H2,2H3,(H2,37,38,39)/t28-,31-,32-,35+,36+/m0/s1
InChIKeyLMHWITYPLDJROL-IFPWFSHASA-N
MW586.82 g/mol
LogP5.13
Rot. Bonds12

About 1-[2-[(1R,3aS,4R,7S,8aS)-1,4-dihydroxy-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-(3-hydroxypropyl)-3-(2-phenylethyl)guanidine

1-[2-[(1R,3aS,4R,7S,8aS)-1,4-dihydroxy-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-(3-hydroxypropyl)-3-(2-phenylethyl)guanidine (PubChem CID 163099011) has the molecular formula C36H50N4O3 and a molecular weight of 586.82 g/mol. Its IUPAC name is 1-[2-[(1R,3aS,4R,7S,8aS)-1,4-dihydroxy-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-(3-hydroxypropyl)-3-(2-phenylethyl)guanidine.

Molecular Properties

Compound Name1-[2-[(1R,3aS,4R,7S,8aS)-1,4-dihydroxy-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-(3-hydroxypropyl)-3-(2-phenylethyl)guanidine
PubChem CID163099011
Molecular FormulaC36H50N4O3
Molecular Weight586.82 g/mol
Exact Mass586.39
IUPAC Name1-[2-[(1R,3aS,4R,7S,8aS)-1,4-dihydroxy-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-(3-hydroxypropyl)-3-(2-phenylethyl)guanidine
SMILESC=C(Cc1cc2ccccc2[nH]1)[C@H]1CC[C@@](C)(O)[C@H]2CC[C@@](O)(CCN/C(=N/CCCO)NCCc3ccccc3)[C@H]2C1
InChIInChI=1S/C36H50N4O3/c1-26(23-30-24-29-11-6-7-12-33(29)40-30)28-13-16-35(2,42)31-14-17-36(43,32(31)25-28)18-21-39-34(37-19-8-22-41)38-20-15-27-9-4-3-5-10-27/h3-7,9-12,24,28,31-32,40-43H,1,8,13-23,25H2,2H3,(H2,37,38,39)/t28-,31-,32-,35+,36+/m0/s1
InChIKeyLMHWITYPLDJROL-IFPWFSHASA-N
XLogP5.13
TPSA112.90 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500586.82
LogP ≤ 55.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

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

Analyze 1-[2-[(1R,3aS,4R,7S,8aS)-1,4-dihydroxy-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-(3-hydroxypropyl)-3-(2-phenylethyl)guanidine with MolForge

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Related Compounds

(1S,3aS,4R,7S,8aS)-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol
CID 163038541
1-(hydroxymethyl)-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,2,4-triol
CID 162833898
1-[2-[4-cyclohexyl-1,4-dihydroxy-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine
CID 162943165
(1R,2R,3aS,4R,7S,8aS)-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,2,4-triol
CID 162831789
1-[2-[(1R,2S,3R,6S,7R,8S,10S)-3,7-dihydroxy-10-[3-(1H-indol-2-yl)prop-1-en-2-yl]-7-methyl-3-tricyclo[6.2.2.02,6]dodecanyl]ethyl]-3-(3-hydroxypropyl)-2-methylguanidine
CID 163095556
1-[2-[(1R,2S,5R,6S,8R,9S)-1,5-dihydroxy-8-[3-(1H-indol-2-yl)prop-1-en-2-yl]-5-tricyclo[7.3.1.02,6]tridec-10-enyl]ethyl]-2-methylguanidine
CID 162983248
2-(3-hydroxypropyl)-1-(2-phenylethyl)-3-[13,14,21-trihydroxy-4-(1H-indol-2-ylmethyl)-21-methyl-11-pentacyclo[14.4.1.03,8.03,18.013,17]henicos-4-en-9-ynyl]guanidine
CID 162926378
1-(1H-indol-2-ylmethyl)-2-methyl-3-(2-phenylethyl)guanidine
CID 111136371
1-(3-hydroxypropyl)-2-methyl-3-[(1R,3R,7R,9R,10S,12S,13S,14R,17R)-9,10,17-trihydroxy-3-[3-(1H-indol-2-yl)prop-1-en-2-yl]-17-methyl-7-tetracyclo[10.4.1.03,14.09,13]heptadec-5-ynyl]guanidine
CID 162854385
2-methyl-1-[2-[(1R,2S,4R,5R,6S,8R,9S)-1,4,5-trihydroxy-8-[3-(1H-indol-2-yl)prop-1-en-2-yl]-5-tricyclo[7.3.1.02,6]tridec-10-enyl]ethyl]guanidine
CID 162867053
1-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)-3-(2-phenylethyl)guanidine
CID 110052394
2-[[[2-(1H-indol-2-yl)ethylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110035393

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,3aS,4R,7S,8aS)-1,4-dihydroxy-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-(3-hydroxypropyl)-3-(2-phenylethyl)guanidine?
The IUPAC name of 1-[2-[(1R,3aS,4R,7S,8aS)-1,4-dihydroxy-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-(3-hydroxypropyl)-3-(2-phenylethyl)guanidine (CID 163099011) is 1-[2-[(1R,3aS,4R,7S,8aS)-1,4-dihydroxy-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-(3-hydroxypropyl)-3-(2-phenylethyl)guanidine.
What is the SMILES notation for 1-[2-[(1R,3aS,4R,7S,8aS)-1,4-dihydroxy-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-(3-hydroxypropyl)-3-(2-phenylethyl)guanidine?
The canonical SMILES for 1-[2-[(1R,3aS,4R,7S,8aS)-1,4-dihydroxy-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-(3-hydroxypropyl)-3-(2-phenylethyl)guanidine is C=C(Cc1cc2ccccc2[nH]1)[C@H]1CC[C@@](C)(O)[C@H]2CC[C@@](O)(CCN/C(=N/CCCO)NCCc3ccccc3)[C@H]2C1.
What is the InChIKey of 1-[2-[(1R,3aS,4R,7S,8aS)-1,4-dihydroxy-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-(3-hydroxypropyl)-3-(2-phenylethyl)guanidine?
The InChIKey is LMHWITYPLDJROL-IFPWFSHASA-N. The full InChI is InChI=1S/C36H50N4O3/c1-26(23-30-24-29-11-6-7-12-33(29)40-30)28-13-16-35(2,42)31-14-17-36(43,32(31)25-28)18-21-39-34(37-19-8-22-41)38-20-15-27-9-4-3-5-10-27/h3-7,9-12,24,28,31-32,40-43H,1,8,13-23,25H2,2H3,(H2,37,38,39)/t28-,31-,32-,35+,36+/m0/s1.
What are the key properties of 1-[2-[(1R,3aS,4R,7S,8aS)-1,4-dihydroxy-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-(3-hydroxypropyl)-3-(2-phenylethyl)guanidine?
1-[2-[(1R,3aS,4R,7S,8aS)-1,4-dihydroxy-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-(3-hydroxypropyl)-3-(2-phenylethyl)guanidine has a molecular weight of 586.82 g/mol, XLogP of 5.13, 12 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1R,3aS,4R,7S,8aS)-1,4-dihydroxy-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-(3-hydroxypropyl)-3-(2-phenylethyl)guanidine is sourced from PubChem (CID 163099011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).