(1S,15S)-18-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-8,14-dioxa-18-azatricyclo[13.3.1.02,7]nonadeca-2(7),3,5-triene-5-carboxylic acid

C28H34N2O5 — CID 164586407

IUPAC(1S,15S)-18-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-8,14-dioxa-18-azatricyclo[13.3.1.02,7]nonadeca-2(7),3,5-triene-5-carboxylic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CC[C@H]2C[C@H]1c1ccc(C(=O)O)cc1OCCCCCO2
InChIInChI=1S/C28H34N2O5/c1-18-14-25(33-2)23(21-8-10-29-27(18)21)17-30-11-9-20-16-24(30)22-7-6-19(28(31)32)15-26(22)35-13-5-3-4-12-34-20/h6-8,10,14-15,20,24,29H,3-5,9,11-13,16-17H2,1-2H3,(H,31,32)/t20-,24-/m0/s1
InChIKeySPUZWBXBIDAPHW-RDPSFJRHSA-N
MW478.59 g/mol
LogP5.47
Rot. Bonds4

About (1S,15S)-18-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-8,14-dioxa-18-azatricyclo[13.3.1.02,7]nonadeca-2(7),3,5-triene-5-carboxylic acid

(1S,15S)-18-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-8,14-dioxa-18-azatricyclo[13.3.1.02,7]nonadeca-2(7),3,5-triene-5-carboxylic acid (PubChem CID 164586407) has the molecular formula C28H34N2O5 and a molecular weight of 478.59 g/mol. Its IUPAC name is (1S,15S)-18-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-8,14-dioxa-18-azatricyclo[13.3.1.02,7]nonadeca-2(7),3,5-triene-5-carboxylic acid.

Molecular Properties

Compound Name(1S,15S)-18-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-8,14-dioxa-18-azatricyclo[13.3.1.02,7]nonadeca-2(7),3,5-triene-5-carboxylic acid
PubChem CID164586407
Molecular FormulaC28H34N2O5
Molecular Weight478.59 g/mol
Exact Mass478.25
IUPAC Name(1S,15S)-18-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-8,14-dioxa-18-azatricyclo[13.3.1.02,7]nonadeca-2(7),3,5-triene-5-carboxylic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CC[C@H]2C[C@H]1c1ccc(C(=O)O)cc1OCCCCCO2
InChIInChI=1S/C28H34N2O5/c1-18-14-25(33-2)23(21-8-10-29-27(18)21)17-30-11-9-20-16-24(30)22-7-6-19(28(31)32)15-26(22)35-13-5-3-4-12-34-20/h6-8,10,14-15,20,24,29H,3-5,9,11-13,16-17H2,1-2H3,(H,31,32)/t20-,24-/m0/s1
InChIKeySPUZWBXBIDAPHW-RDPSFJRHSA-N
XLogP5.47
TPSA84.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,15S)-18-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-8,14-dioxa-18-azatricyclo[13.3.1.02,7]nonadeca-2(7),3,5-triene-5-carboxylic acid with MolForge

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Related Compounds

(1S,12Z,16S)-19-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-8,15-dioxa-19-azatricyclo[14.3.1.02,7]icosa-2(7),3,5,12-tetraene-5-carboxylic acid
CID 164586295
(1S,8E,17S)-20-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-16-oxa-20-azatricyclo[15.3.1.02,7]henicosa-2(7),3,5,8-tetraene-5-carboxylic acid
CID 164586413
4-[4-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-1,4-oxazecan-5-yl]benzoic acid
CID 174345665
3-(azetidin-1-yl)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid;ethane
CID 176939697
4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]azepan-2-yl]benzoic acid
CID 90466744
4-[(2S,4S)-4-cyclobutyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158652
4-[(2R,4R)-4-cyclobutyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158458
4-[(2R,4R)-4-cyclopropyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158625
methane;4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid;4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 158654570
4-[(2R,4R)-4-cyclobutyloxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158269
4-[(2S,4R)-4-(cyclopropylmethylamino)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158278
4-[(2S,4S)-4-[(cyclobutylamino)methyl]-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158259

Frequently Asked Questions

What is the IUPAC name of (1S,15S)-18-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-8,14-dioxa-18-azatricyclo[13.3.1.02,7]nonadeca-2(7),3,5-triene-5-carboxylic acid?
The IUPAC name of (1S,15S)-18-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-8,14-dioxa-18-azatricyclo[13.3.1.02,7]nonadeca-2(7),3,5-triene-5-carboxylic acid (CID 164586407) is (1S,15S)-18-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-8,14-dioxa-18-azatricyclo[13.3.1.02,7]nonadeca-2(7),3,5-triene-5-carboxylic acid.
What is the SMILES notation for (1S,15S)-18-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-8,14-dioxa-18-azatricyclo[13.3.1.02,7]nonadeca-2(7),3,5-triene-5-carboxylic acid?
The canonical SMILES for (1S,15S)-18-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-8,14-dioxa-18-azatricyclo[13.3.1.02,7]nonadeca-2(7),3,5-triene-5-carboxylic acid is COc1cc(C)c2[nH]ccc2c1CN1CC[C@H]2C[C@H]1c1ccc(C(=O)O)cc1OCCCCCO2.
What is the InChIKey of (1S,15S)-18-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-8,14-dioxa-18-azatricyclo[13.3.1.02,7]nonadeca-2(7),3,5-triene-5-carboxylic acid?
The InChIKey is SPUZWBXBIDAPHW-RDPSFJRHSA-N. The full InChI is InChI=1S/C28H34N2O5/c1-18-14-25(33-2)23(21-8-10-29-27(18)21)17-30-11-9-20-16-24(30)22-7-6-19(28(31)32)15-26(22)35-13-5-3-4-12-34-20/h6-8,10,14-15,20,24,29H,3-5,9,11-13,16-17H2,1-2H3,(H,31,32)/t20-,24-/m0/s1.
What are the key properties of (1S,15S)-18-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-8,14-dioxa-18-azatricyclo[13.3.1.02,7]nonadeca-2(7),3,5-triene-5-carboxylic acid?
(1S,15S)-18-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-8,14-dioxa-18-azatricyclo[13.3.1.02,7]nonadeca-2(7),3,5-triene-5-carboxylic acid has a molecular weight of 478.59 g/mol, XLogP of 5.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,15S)-18-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-8,14-dioxa-18-azatricyclo[13.3.1.02,7]nonadeca-2(7),3,5-triene-5-carboxylic acid is sourced from PubChem (CID 164586407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).