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

C31H46N4O3 — CID 163095556

IUPAC1-[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
SMILESC=C(Cc1cc2ccccc2[nH]1)[C@H]1C[C@@H]2CC[C@H]1[C@H]1[C@H](CC[C@@]1(O)CCN/C(=N/C)NCCCO)[C@]2(C)O
InChIInChI=1S/C31H46N4O3/c1-20(17-23-18-21-7-4-5-8-27(21)35-23)25-19-22-9-10-24(25)28-26(30(22,2)37)11-12-31(28,38)13-15-34-29(32-3)33-14-6-16-36/h4-5,7-8,18,22,24-26,28,35-38H,1,6,9-17,19H2,2-3H3,(H2,32,33,34)/t22-,24+,25+,26-,28-,30+,31+/m0/s1
InChIKeyMKOHPSRNWAWBLT-XOAUTSKLSA-N
MW522.73 g/mol
LogP3.76
Rot. Bonds9

About 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

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 (PubChem CID 163095556) has the molecular formula C31H46N4O3 and a molecular weight of 522.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID163095556
Molecular FormulaC31H46N4O3
Molecular Weight522.73 g/mol
Exact Mass522.36
IUPAC Name1-[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
SMILESC=C(Cc1cc2ccccc2[nH]1)[C@H]1C[C@@H]2CC[C@H]1[C@H]1[C@H](CC[C@@]1(O)CCN/C(=N/C)NCCCO)[C@]2(C)O
InChIInChI=1S/C31H46N4O3/c1-20(17-23-18-21-7-4-5-8-27(21)35-23)25-19-22-9-10-24(25)28-26(30(22,2)37)11-12-31(28,38)13-15-34-29(32-3)33-14-6-16-36/h4-5,7-8,18,22,24-26,28,35-38H,1,6,9-17,19H2,2-3H3,(H2,32,33,34)/t22-,24+,25+,26-,28-,30+,31+/m0/s1
InChIKeyMKOHPSRNWAWBLT-XOAUTSKLSA-N
XLogP3.76
TPSA112.90 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.73
LogP ≤ 53.76
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,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 with MolForge

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Related Compounds

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
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
(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-(3-hydroxypropyl)-2-methyl-3-[5',6',17'-trihydroxy-12'-[3-(1H-indol-2-yl)prop-1-en-2-yl]spiro[cyclopentane-1,16'-pentacyclo[10.8.0.02,6.03,17.013,18]icos-14-en-9-yne]-8'-yl]guanidine
CID 162833517
1-(3-hydroxypropyl)-2-methyl-3-[11,12,15-trihydroxy-2-(1H-indol-2-ylmethyl)-15-methyl-9-tetracyclo[9.6.2.01,6.014,19]nonadec-2-en-7-ynyl]guanidine
CID 162915138
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-(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-(1H-indol-2-ylmethyl)-2-methyl-3-pentylguanidine
CID 111130538
1-(1H-indol-2-ylmethyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644506
1-(1H-indol-2-ylmethyl)-3-(3-methoxypropyl)-2-methylguanidine
CID 110974245
1-(1H-indol-2-ylmethyl)-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111610242
1-[2-(furan-2-yl)ethyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine
CID 111356692

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(Cc1cc2ccccc2[nH]1)[C@H]1C[C@@H]2CC[C@H]1[C@H]1[C@H](CC[C@@]1(O)CCN/C(=N/C)NCCCO)[C@]2(C)O.
What is the InChIKey of 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?
The InChIKey is MKOHPSRNWAWBLT-XOAUTSKLSA-N. The full InChI is InChI=1S/C31H46N4O3/c1-20(17-23-18-21-7-4-5-8-27(21)35-23)25-19-22-9-10-24(25)28-26(30(22,2)37)11-12-31(28,38)13-15-34-29(32-3)33-14-6-16-36/h4-5,7-8,18,22,24-26,28,35-38H,1,6,9-17,19H2,2-3H3,(H2,32,33,34)/t22-,24+,25+,26-,28-,30+,31+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 522.73 g/mol, XLogP of 3.76, 9 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163095556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).