[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

C40H51N8O5+ — CID 164981106

IUPAC[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
SMILESCCCC(=O)OCc1cccnc1N(C)C(=O)OC(C)[N+]1(CC(N)=O)CCC(c2ccc3[nH]c(-c4cn5ncnc5c(C)c4C)c(C(C)C)c3c2)CC1
InChIInChI=1S/C40H50N8O5/c1-8-10-35(50)52-22-30-11-9-16-42-39(30)46(7)40(51)53-27(6)48(21-34(41)49)17-14-28(15-18-48)29-12-13-33-31(19-29)36(24(2)3)37(45-33)32-20-47-38(43-23-44-47)26(5)25(32)4/h9,11-13,16,19-20,23-24,27-28,45H,8,10,14-15,17-18,21-22H2,1-7H3,(H-,41,49)/p+1
InChIKeyFMOBQDIGJKPZDH-UHFFFAOYSA-O
MW723.90 g/mol
LogP6.65
Rot. Bonds12

About [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

[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 (PubChem CID 164981106) has the molecular formula C40H51N8O5+ and a molecular weight of 723.90 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID164981106
Molecular FormulaC40H51N8O5+
Molecular Weight723.90 g/mol
Exact Mass723.40
IUPAC Name[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
SMILESCCCC(=O)OCc1cccnc1N(C)C(=O)OC(C)[N+]1(CC(N)=O)CCC(c2ccc3[nH]c(-c4cn5ncnc5c(C)c4C)c(C(C)C)c3c2)CC1
InChIInChI=1S/C40H50N8O5/c1-8-10-35(50)52-22-30-11-9-16-42-39(30)46(7)40(51)53-27(6)48(21-34(41)49)17-14-28(15-18-48)29-12-13-33-31(19-29)36(24(2)3)37(45-33)32-20-47-38(43-23-44-47)26(5)25(32)4/h9,11-13,16,19-20,23-24,27-28,45H,8,10,14-15,17-18,21-22H2,1-7H3,(H-,41,49)/p+1
InChIKeyFMOBQDIGJKPZDH-UHFFFAOYSA-O
XLogP6.65
TPSA157.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.90
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[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-(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
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
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-[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
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
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
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
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
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
methyl 3-[4-[2-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]cyclohexyl]propanoate
CID 161420317

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCC(=O)OCc1cccnc1N(C)C(=O)OC(C)[N+]1(CC(N)=O)CCC(c2ccc3[nH]c(-c4cn5ncnc5c(C)c4C)c(C(C)C)c3c2)CC1.
What is the InChIKey of [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?
The InChIKey is FMOBQDIGJKPZDH-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H50N8O5/c1-8-10-35(50)52-22-30-11-9-16-42-39(30)46(7)40(51)53-27(6)48(21-34(41)49)17-14-28(15-18-48)29-12-13-33-31(19-29)36(24(2)3)37(45-33)32-20-47-38(43-23-44-47)26(5)25(32)4/h9,11-13,16,19-20,23-24,27-28,45H,8,10,14-15,17-18,21-22H2,1-7H3,(H-,41,49)/p+1.
What are the key properties of [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?
[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 has a molecular weight of 723.90 g/mol, XLogP of 6.65, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 164981106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).