[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

C31H43N7O7P+ — CID 155271320

IUPAC[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
SMILESCc1c(-c2[nH]c3ccc(C4CC[N+](COC(=O)N(C)CCOP(=O)(O)O)(CC(N)=O)CC4)cc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C31H42N7O7P/c1-19(2)28-24-14-23(6-7-26(24)35-29(28)25-15-37-30(33-17-34-37)21(4)20(25)3)22-8-11-38(12-9-22,16-27(32)39)18-44-31(40)36(5)10-13-45-46(41,42)43/h6-7,14-15,17,19,22,35H,8-13,16,18H2,1-5H3,(H3-,32,39,41,42,43)/p+1
InChIKeyXAYRAYQYXQSREX-UHFFFAOYSA-O
MW656.70 g/mol
LogP3.93
Rot. Bonds11

About [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

[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 (PubChem CID 155271320) has the molecular formula C31H43N7O7P+ and a molecular weight of 656.70 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID155271320
Molecular FormulaC31H43N7O7P+
Molecular Weight656.70 g/mol
Exact Mass656.30
IUPAC Name[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
SMILESCc1c(-c2[nH]c3ccc(C4CC[N+](COC(=O)N(C)CCOP(=O)(O)O)(CC(N)=O)CC4)cc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C31H42N7O7P/c1-19(2)28-24-14-23(6-7-26(24)35-29(28)25-15-37-30(33-17-34-37)21(4)20(25)3)22-8-11-38(12-9-22,16-27(32)39)18-44-31(40)36(5)10-13-45-46(41,42)43/h6-7,14-15,17,19,22,35H,8-13,16,18H2,1-5H3,(H3-,32,39,41,42,43)/p+1
InChIKeyXAYRAYQYXQSREX-UHFFFAOYSA-O
XLogP3.93
TPSA185.37 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.70
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[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
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
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
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
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
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
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
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-[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
3-[4-[2-(8-methyl-7-propyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]but-3-en-1-amine
CID 145431792
[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-(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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1c(-c2[nH]c3ccc(C4CC[N+](COC(=O)N(C)CCOP(=O)(O)O)(CC(N)=O)CC4)cc3c2C(C)C)cn2ncnc2c1C.
What is the InChIKey of [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?
The InChIKey is XAYRAYQYXQSREX-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H42N7O7P/c1-19(2)28-24-14-23(6-7-26(24)35-29(28)25-15-37-30(33-17-34-37)21(4)20(25)3)22-8-11-38(12-9-22,16-27(32)39)18-44-31(40)36(5)10-13-45-46(41,42)43/h6-7,14-15,17,19,22,35H,8-13,16,18H2,1-5H3,(H3-,32,39,41,42,43)/p+1.
What are the key properties of [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?
[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 has a molecular weight of 656.70 g/mol, XLogP of 3.93, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 155271320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).