4-[[(1S,2S)-2-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclopropyl]methyl]-9-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol

C28H35N3O3 — CID 123281808

IUPAC4-[[(1S,2S)-2-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclopropyl]methyl]-9-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol
SMILESCC1C2CC(c3c2c(O)n(C[C@H]2C[C@@H]2CN2CCC(c4c[nH]c5ccccc45)CC2)c3O)C1O
InChIInChI=1S/C28H35N3O3/c1-15-20-11-21(26(15)32)25-24(20)27(33)31(28(25)34)14-18-10-17(18)13-30-8-6-16(7-9-30)22-12-29-23-5-3-2-4-19(22)23/h2-5,12,15-18,20-21,26,29,32-34H,6-11,13-14H2,1H3/t15?,17-,18-,20?,21?,26?/m1/s1
InChIKeyCLBHDGDDCBDPMK-HKMDXGCMSA-N
MW461.61 g/mol
LogP4.48
Rot. Bonds5

About 4-[[(1S,2S)-2-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclopropyl]methyl]-9-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol

4-[[(1S,2S)-2-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclopropyl]methyl]-9-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol (PubChem CID 123281808) has the molecular formula C28H35N3O3 and a molecular weight of 461.61 g/mol. Its IUPAC name is 4-[[(1S,2S)-2-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclopropyl]methyl]-9-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol.

Molecular Properties

Compound Name4-[[(1S,2S)-2-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclopropyl]methyl]-9-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol
PubChem CID123281808
Molecular FormulaC28H35N3O3
Molecular Weight461.61 g/mol
Exact Mass461.27
IUPAC Name4-[[(1S,2S)-2-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclopropyl]methyl]-9-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol
SMILESCC1C2CC(c3c2c(O)n(C[C@H]2C[C@@H]2CN2CCC(c4c[nH]c5ccccc45)CC2)c3O)C1O
InChIInChI=1S/C28H35N3O3/c1-15-20-11-21(26(15)32)25-24(20)27(33)31(28(25)34)14-18-10-17(18)13-30-8-6-16(7-9-30)22-12-29-23-5-3-2-4-19(22)23/h2-5,12,15-18,20-21,26,29,32-34H,6-11,13-14H2,1H3/t15?,17-,18-,20?,21?,26?/m1/s1
InChIKeyCLBHDGDDCBDPMK-HKMDXGCMSA-N
XLogP4.48
TPSA84.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-[[(1S,2S)-2-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclopropyl]methyl]-9-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(1S,2S)-2-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-9-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol
CID 123736073
8-hydroxy-4-[[(1S,2S)-2-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclopropyl]methyl]-9-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 70802084
N-[4-[[(2S)-2-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclopropyl]methyl]-9-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]-N-methylpyrrolidine-1-carboxamide
CID 70802091
4-[[(1S,2S)-2-[[4-(2H-indazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8,9-tetrol
CID 123622261
3-(1-butylpiperidin-4-yl)-1H-indole
CID 21135948
2-[4-(1H-indol-3-yl)piperidin-1-yl]ethanethiol
CID 116997210
3-(1-methylpiperidin-4-yl)-1H-indole;dihydrochloride
CID 174560357
methane;3-[1-[(4-phenylpiperidin-1-yl)methyl]piperidin-4-yl]-1H-indole
CID 160789149
3-[1-(1,3-dihydroisoindol-2-ylmethyl)piperidin-4-yl]-1H-indole;methane
CID 158590362
(2R)-2-cyclohexyl-2-[(3S)-3-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
CID 59959049
(2R)-1-[4-(1H-indol-3-yl)piperidin-1-yl]-3-pyrazol-1-ylpropan-2-ol
CID 125145329
3-[1-(3-piperidin-1-ylpropyl)piperidin-4-yl]-1H-indole;hydrochloride
CID 18001248

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2S)-2-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclopropyl]methyl]-9-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol?
The IUPAC name of 4-[[(1S,2S)-2-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclopropyl]methyl]-9-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol (CID 123281808) is 4-[[(1S,2S)-2-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclopropyl]methyl]-9-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol.
What is the SMILES notation for 4-[[(1S,2S)-2-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclopropyl]methyl]-9-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol?
The canonical SMILES for 4-[[(1S,2S)-2-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclopropyl]methyl]-9-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol is CC1C2CC(c3c2c(O)n(C[C@H]2C[C@@H]2CN2CCC(c4c[nH]c5ccccc45)CC2)c3O)C1O.
What is the InChIKey of 4-[[(1S,2S)-2-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclopropyl]methyl]-9-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol?
The InChIKey is CLBHDGDDCBDPMK-HKMDXGCMSA-N. The full InChI is InChI=1S/C28H35N3O3/c1-15-20-11-21(26(15)32)25-24(20)27(33)31(28(25)34)14-18-10-17(18)13-30-8-6-16(7-9-30)22-12-29-23-5-3-2-4-19(22)23/h2-5,12,15-18,20-21,26,29,32-34H,6-11,13-14H2,1H3/t15?,17-,18-,20?,21?,26?/m1/s1.
What are the key properties of 4-[[(1S,2S)-2-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclopropyl]methyl]-9-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol?
4-[[(1S,2S)-2-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclopropyl]methyl]-9-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol has a molecular weight of 461.61 g/mol, XLogP of 4.48, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2S)-2-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclopropyl]methyl]-9-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol is sourced from PubChem (CID 123281808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).