bis(phenylmethoxy)phosphoryloxymethyl N-[2-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylindol-1-yl]-2-oxoethyl]-N-methylcarbamate

C45H52N7O8P — CID 155719472

IUPACbis(phenylmethoxy)phosphoryloxymethyl N-[2-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylindol-1-yl]-2-oxoethyl]-N-methylcarbamate
SMILESCc1c(-c2c(C(C)C)c3cc(C4CCN(CC(N)=O)CC4)ccc3n2C(=O)CN(C)C(=O)OCOP(=O)(OCc2ccccc2)OCc2ccccc2)cn2ncnc2c1C
InChIInChI=1S/C45H52N7O8P/c1-30(2)42-37-22-36(35-18-20-50(21-19-35)24-40(46)53)16-17-39(37)52(43(42)38-23-51-44(47-28-48-51)32(4)31(38)3)41(54)25-49(5)45(55)57-29-60-61(56,58-26-33-12-8-6-9-13-33)59-27-34-14-10-7-11-15-34/h6-17,22-23,28,30,35H,18-21,24-27,29H2,1-5H3,(H2,46,53)
InChIKeyWXEVPMSMJOEBEI-UHFFFAOYSA-N
MW849.93 g/mol
LogP7.98
Rot. Bonds16

About bis(phenylmethoxy)phosphoryloxymethyl N-[2-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylindol-1-yl]-2-oxoethyl]-N-methylcarbamate

bis(phenylmethoxy)phosphoryloxymethyl N-[2-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylindol-1-yl]-2-oxoethyl]-N-methylcarbamate (PubChem CID 155719472) has the molecular formula C45H52N7O8P and a molecular weight of 849.93 g/mol. Its IUPAC name is bis(phenylmethoxy)phosphoryloxymethyl N-[2-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylindol-1-yl]-2-oxoethyl]-N-methylcarbamate.

Molecular Properties

Compound Namebis(phenylmethoxy)phosphoryloxymethyl N-[2-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylindol-1-yl]-2-oxoethyl]-N-methylcarbamate
PubChem CID155719472
Molecular FormulaC45H52N7O8P
Molecular Weight849.93 g/mol
Exact Mass849.36
IUPAC Namebis(phenylmethoxy)phosphoryloxymethyl N-[2-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylindol-1-yl]-2-oxoethyl]-N-methylcarbamate
SMILESCc1c(-c2c(C(C)C)c3cc(C4CCN(CC(N)=O)CC4)ccc3n2C(=O)CN(C)C(=O)OCOP(=O)(OCc2ccccc2)OCc2ccccc2)cn2ncnc2c1C
InChIInChI=1S/C45H52N7O8P/c1-30(2)42-37-22-36(35-18-20-50(21-19-35)24-40(46)53)16-17-39(37)52(43(42)38-23-51-44(47-28-48-51)32(4)31(38)3)41(54)25-49(5)45(55)57-29-60-61(56,58-26-33-12-8-6-9-13-33)59-27-34-14-10-7-11-15-34/h6-17,22-23,28,30,35H,18-21,24-27,29H2,1-5H3,(H2,46,53)
InChIKeyWXEVPMSMJOEBEI-UHFFFAOYSA-N
XLogP7.98
TPSA172.82 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500849.93
LogP ≤ 57.98
H-Bond Donors ≤ 51
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 bis(phenylmethoxy)phosphoryloxymethyl N-[2-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylindol-1-yl]-2-oxoethyl]-N-methylcarbamate with MolForge

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Related Compounds

[1-[bis(phenylmethoxy)phosphoryloxymethoxycarbonyl]pyrrolidin-2-yl]methyl 5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylindole-1-carboxylate
CID 155271503
[(2S)-piperidin-2-yl]methyl 5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylindole-1-carboxylate
CID 155271538
2-[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-yl]acetamide;oxo-bis(phenylmethoxy)phosphanium
CID 164998162
[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
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
[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]methyl N-methyl-N-(2-phosphonooxyethyl)carbamate
CID 155271320
[6-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-1-ium-1-yl]methyl tert-butyl phosphate
CID 164811187
2-[4-[2-(8-methoxy-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-N-(1-methylcyclobutyl)acetamide
CID 171439835
2-[4-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]acetamide
CID 142593912
1-[3-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-(methylamino)ethanone
CID 154639455
1-[(3S)-3-fluoropyrrolidin-1-yl]-2-[4-[2-(11-oxa-3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone
CID 170760484
2-[3-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]azetidin-1-yl]-N,N-dimethylethanamine
CID 155226842

Frequently Asked Questions

What is the IUPAC name of bis(phenylmethoxy)phosphoryloxymethyl N-[2-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylindol-1-yl]-2-oxoethyl]-N-methylcarbamate?
The IUPAC name of bis(phenylmethoxy)phosphoryloxymethyl N-[2-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylindol-1-yl]-2-oxoethyl]-N-methylcarbamate (CID 155719472) is bis(phenylmethoxy)phosphoryloxymethyl N-[2-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylindol-1-yl]-2-oxoethyl]-N-methylcarbamate.
What is the SMILES notation for bis(phenylmethoxy)phosphoryloxymethyl N-[2-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylindol-1-yl]-2-oxoethyl]-N-methylcarbamate?
The canonical SMILES for bis(phenylmethoxy)phosphoryloxymethyl N-[2-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylindol-1-yl]-2-oxoethyl]-N-methylcarbamate is Cc1c(-c2c(C(C)C)c3cc(C4CCN(CC(N)=O)CC4)ccc3n2C(=O)CN(C)C(=O)OCOP(=O)(OCc2ccccc2)OCc2ccccc2)cn2ncnc2c1C.
What is the InChIKey of bis(phenylmethoxy)phosphoryloxymethyl N-[2-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylindol-1-yl]-2-oxoethyl]-N-methylcarbamate?
The InChIKey is WXEVPMSMJOEBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52N7O8P/c1-30(2)42-37-22-36(35-18-20-50(21-19-35)24-40(46)53)16-17-39(37)52(43(42)38-23-51-44(47-28-48-51)32(4)31(38)3)41(54)25-49(5)45(55)57-29-60-61(56,58-26-33-12-8-6-9-13-33)59-27-34-14-10-7-11-15-34/h6-17,22-23,28,30,35H,18-21,24-27,29H2,1-5H3,(H2,46,53).
What are the key properties of bis(phenylmethoxy)phosphoryloxymethyl N-[2-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylindol-1-yl]-2-oxoethyl]-N-methylcarbamate?
bis(phenylmethoxy)phosphoryloxymethyl N-[2-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylindol-1-yl]-2-oxoethyl]-N-methylcarbamate has a molecular weight of 849.93 g/mol, XLogP of 7.98, 16 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis(phenylmethoxy)phosphoryloxymethyl N-[2-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylindol-1-yl]-2-oxoethyl]-N-methylcarbamate is sourced from PubChem (CID 155719472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).