[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

C31H43N6O5P — CID 164811187

IUPAC[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
SMILESCc1c(-c2[nH]c3ccc(C4CCN(CC(N)=O)CC4)cc3c2C(C)C)cn2nc[n+](COP(=O)([O-])OC(C)(C)C)c2c1C
InChIInChI=1S/C31H43N6O5P/c1-19(2)28-24-14-23(22-10-12-35(13-11-22)16-27(32)38)8-9-26(24)34-29(28)25-15-37-30(21(4)20(25)3)36(17-33-37)18-41-43(39,40)42-31(5,6)7/h8-9,14-15,17,19,22,34H,10-13,16,18H2,1-7H3,(H2-,32,38,39,40)
InChIKeyLKCAQHNQPURLMZ-UHFFFAOYSA-N
MW610.70 g/mol
LogP4.43
Rot. Bonds9

About [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

[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 (PubChem CID 164811187) has the molecular formula C31H43N6O5P and a molecular weight of 610.70 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID164811187
Molecular FormulaC31H43N6O5P
Molecular Weight610.70 g/mol
Exact Mass610.30
IUPAC Name[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
SMILESCc1c(-c2[nH]c3ccc(C4CCN(CC(N)=O)CC4)cc3c2C(C)C)cn2nc[n+](COP(=O)([O-])OC(C)(C)C)c2c1C
InChIInChI=1S/C31H43N6O5P/c1-19(2)28-24-14-23(22-10-12-35(13-11-22)16-27(32)38)8-9-26(24)34-29(28)25-15-37-30(21(4)20(25)3)36(17-33-37)18-41-43(39,40)42-31(5,6)7/h8-9,14-15,17,19,22,34H,10-13,16,18H2,1-7H3,(H2-,32,38,39,40)
InChIKeyLKCAQHNQPURLMZ-UHFFFAOYSA-N
XLogP4.43
TPSA141.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.70
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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
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
2-[4-[2-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]acetamide
CID 170760467
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
[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
2-[4-[2-(5-methoxy-1,4-dimethyl-6-oxo-3-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-N-methylacetamide
CID 137464431
2-[4-[2-[(2Z)-1-amino-2-(1-aminoethylidene)-4-pyridinyl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]acetamide
CID 142594524
6-[5-[1-(isocyanomethyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-7,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridine
CID 155642634
5-[5-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-1-ethyl-3,4-dimethylpyridin-2-one
CID 137464389
2-[4-[2-(5-cyano-1,4-dimethyl-6-oxo-3-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-N,N-dimethylacetamide
CID 137464429
2-[4-[2-(5-chloro-1,4-dimethyl-6-oxo-3-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-methylpropanamide
CID 137464504
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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1c(-c2[nH]c3ccc(C4CCN(CC(N)=O)CC4)cc3c2C(C)C)cn2nc[n+](COP(=O)([O-])OC(C)(C)C)c2c1C.
What is the InChIKey of [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?
The InChIKey is LKCAQHNQPURLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N6O5P/c1-19(2)28-24-14-23(22-10-12-35(13-11-22)16-27(32)38)8-9-26(24)34-29(28)25-15-37-30(21(4)20(25)3)36(17-33-37)18-41-43(39,40)42-31(5,6)7/h8-9,14-15,17,19,22,34H,10-13,16,18H2,1-7H3,(H2-,32,38,39,40).
What are the key properties of [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?
[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 has a molecular weight of 610.70 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 164811187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).