[4-[hydroxy(phenylmethoxy)phosphoryl]oxy-3-methoxybenzoyl]oxymethyl 2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-piperidin-4-yl-3-propan-2-ylindole-1-carboxylate

C41H44N5O9P — CID 155271627

IUPAC[4-[hydroxy(phenylmethoxy)phosphoryl]oxy-3-methoxybenzoyl]oxymethyl 2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-piperidin-4-yl-3-propan-2-ylindole-1-carboxylate
SMILESCOc1cc(C(=O)OCOC(=O)n2c(-c3cn4ncnc4c(C)c3C)c(C(C)C)c3cc(C4CCNCC4)ccc32)ccc1OP(=O)(O)OCc1ccccc1
InChIInChI=1S/C41H44N5O9P/c1-25(2)37-32-19-30(29-15-17-42-18-16-29)11-13-34(32)46(38(37)33-21-45-39(43-23-44-45)27(4)26(33)3)41(48)53-24-52-40(47)31-12-14-35(36(20-31)51-5)55-56(49,50)54-22-28-9-7-6-8-10-28/h6-14,19-21,23,25,29,42H,15-18,22,24H2,1-5H3,(H,49,50)
InChIKeyWNSHUMOIFKCTFY-UHFFFAOYSA-N
MW781.80 g/mol
LogP8.06
Rot. Bonds12

About [4-[hydroxy(phenylmethoxy)phosphoryl]oxy-3-methoxybenzoyl]oxymethyl 2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-piperidin-4-yl-3-propan-2-ylindole-1-carboxylate

[4-[hydroxy(phenylmethoxy)phosphoryl]oxy-3-methoxybenzoyl]oxymethyl 2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-piperidin-4-yl-3-propan-2-ylindole-1-carboxylate (PubChem CID 155271627) has the molecular formula C41H44N5O9P and a molecular weight of 781.80 g/mol. Its IUPAC name is [4-[hydroxy(phenylmethoxy)phosphoryl]oxy-3-methoxybenzoyl]oxymethyl 2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-piperidin-4-yl-3-propan-2-ylindole-1-carboxylate.

Molecular Properties

Compound Name[4-[hydroxy(phenylmethoxy)phosphoryl]oxy-3-methoxybenzoyl]oxymethyl 2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-piperidin-4-yl-3-propan-2-ylindole-1-carboxylate
PubChem CID155271627
Molecular FormulaC41H44N5O9P
Molecular Weight781.80 g/mol
Exact Mass781.29
IUPAC Name[4-[hydroxy(phenylmethoxy)phosphoryl]oxy-3-methoxybenzoyl]oxymethyl 2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-piperidin-4-yl-3-propan-2-ylindole-1-carboxylate
SMILESCOc1cc(C(=O)OCOC(=O)n2c(-c3cn4ncnc4c(C)c3C)c(C(C)C)c3cc(C4CCNCC4)ccc32)ccc1OP(=O)(O)OCc1ccccc1
InChIInChI=1S/C41H44N5O9P/c1-25(2)37-32-19-30(29-15-17-42-18-16-29)11-13-34(32)46(38(37)33-21-45-39(43-23-44-45)27(4)26(33)3)41(48)53-24-52-40(47)31-12-14-35(36(20-31)51-5)55-56(49,50)54-22-28-9-7-6-8-10-28/h6-14,19-21,23,25,29,42H,15-18,22,24H2,1-5H3,(H,49,50)
InChIKeyWNSHUMOIFKCTFY-UHFFFAOYSA-N
XLogP8.06
TPSA164.74 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500781.80
LogP ≤ 58.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [4-[hydroxy(phenylmethoxy)phosphoryl]oxy-3-methoxybenzoyl]oxymethyl 2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-piperidin-4-yl-3-propan-2-ylindole-1-carboxylate with MolForge

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Related Compounds

2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-piperidin-4-yl-3-propan-2-ylindole-1-carboxylic acid
CID 175702301
8-methoxy-6-(5-piperidin-4-yl-3-propan-2-yl-1H-indol-2-yl)-[1,2,4]triazolo[1,5-a]pyridine;dihydrochloride
CID 140830339
7,8-dimethyl-6-(5-piperidin-4-yl-3-propan-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-[1,2,4]triazolo[1,5-a]pyridine
CID 155226265
2-[5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-N-methylacetamide
CID 154639603
6-[5-(azetidin-3-yl)-3-propan-2-yl-1H-indol-2-yl]-7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridine
CID 154639610
3-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]cyclobutan-1-amine
CID 154639415
ethyl 5-piperidin-4-yl-3-propan-2-ylindole-1-carboxylate
CID 175702298
[2-[1-[1-(2-amino-2-oxoethyl)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-ium-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl butanoate
CID 164981106
1-[4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]butan-2-one
CID 158399041
[[5-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-2-methylpyridine-3-carbonyl]-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]carbamoyl]oxymethyl 4-[hydroxy(phenylmethoxy)phosphoryl]oxy-3-methoxybenzoate
CID 135304798
7-ethyl-8-methyl-6-[5-(1-methylpiperidin-4-yl)-3-propan-2-yl-1H-indol-2-yl]-[1,2,4]triazolo[1,5-a]pyridine
CID 145431932
2-[cyclopropyl(methyl)amino]-N-[4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]cyclohexyl]acetamide
CID 154639602

Frequently Asked Questions

What is the IUPAC name of [4-[hydroxy(phenylmethoxy)phosphoryl]oxy-3-methoxybenzoyl]oxymethyl 2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-piperidin-4-yl-3-propan-2-ylindole-1-carboxylate?
The IUPAC name of [4-[hydroxy(phenylmethoxy)phosphoryl]oxy-3-methoxybenzoyl]oxymethyl 2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-piperidin-4-yl-3-propan-2-ylindole-1-carboxylate (CID 155271627) is [4-[hydroxy(phenylmethoxy)phosphoryl]oxy-3-methoxybenzoyl]oxymethyl 2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-piperidin-4-yl-3-propan-2-ylindole-1-carboxylate.
What is the SMILES notation for [4-[hydroxy(phenylmethoxy)phosphoryl]oxy-3-methoxybenzoyl]oxymethyl 2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-piperidin-4-yl-3-propan-2-ylindole-1-carboxylate?
The canonical SMILES for [4-[hydroxy(phenylmethoxy)phosphoryl]oxy-3-methoxybenzoyl]oxymethyl 2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-piperidin-4-yl-3-propan-2-ylindole-1-carboxylate is COc1cc(C(=O)OCOC(=O)n2c(-c3cn4ncnc4c(C)c3C)c(C(C)C)c3cc(C4CCNCC4)ccc32)ccc1OP(=O)(O)OCc1ccccc1.
What is the InChIKey of [4-[hydroxy(phenylmethoxy)phosphoryl]oxy-3-methoxybenzoyl]oxymethyl 2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-piperidin-4-yl-3-propan-2-ylindole-1-carboxylate?
The InChIKey is WNSHUMOIFKCTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44N5O9P/c1-25(2)37-32-19-30(29-15-17-42-18-16-29)11-13-34(32)46(38(37)33-21-45-39(43-23-44-45)27(4)26(33)3)41(48)53-24-52-40(47)31-12-14-35(36(20-31)51-5)55-56(49,50)54-22-28-9-7-6-8-10-28/h6-14,19-21,23,25,29,42H,15-18,22,24H2,1-5H3,(H,49,50).
What are the key properties of [4-[hydroxy(phenylmethoxy)phosphoryl]oxy-3-methoxybenzoyl]oxymethyl 2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-piperidin-4-yl-3-propan-2-ylindole-1-carboxylate?
[4-[hydroxy(phenylmethoxy)phosphoryl]oxy-3-methoxybenzoyl]oxymethyl 2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-piperidin-4-yl-3-propan-2-ylindole-1-carboxylate has a molecular weight of 781.80 g/mol, XLogP of 8.06, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[hydroxy(phenylmethoxy)phosphoryl]oxy-3-methoxybenzoyl]oxymethyl 2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-piperidin-4-yl-3-propan-2-ylindole-1-carboxylate is sourced from PubChem (CID 155271627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).