1-O-tert-butyl 4-O-methyl 4-phenylpiperidine-1,4-dicarboxylate;methyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-7-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate

C45H58N6O8 — CID 161428253

IUPAC1-O-tert-butyl 4-O-methyl 4-phenylpiperidine-1,4-dicarboxylate;methyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-7-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
SMILESCOC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1.COC(=O)C1(c2ccccc2)CCn2c(nnc2[C@@H](COCc2ccccc2)NC(=O)C(C)(C)N)C1
InChIInChI=1S/C27H33N5O4.C18H25NO4/c1-26(2,28)24(33)29-21(18-36-17-19-10-6-4-7-11-19)23-31-30-22-16-27(25(34)35-3,14-15-32(22)23)20-12-8-5-9-13-20;1-17(2,3)23-16(21)19-12-10-18(11-13-19,15(20)22-4)14-8-6-5-7-9-14/h4-13,21H,14-18,28H2,1-3H3,(H,29,33);5-9H,10-13H2,1-4H3/t21-,27?;/m1./s1
InChIKeyVXQVWHXUHXMRGI-UBOVWUBDSA-N
MW810.99 g/mol
LogP5.57
Rot. Bonds11

About 1-O-tert-butyl 4-O-methyl 4-phenylpiperidine-1,4-dicarboxylate;methyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-7-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate

1-O-tert-butyl 4-O-methyl 4-phenylpiperidine-1,4-dicarboxylate;methyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-7-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate (PubChem CID 161428253) has the molecular formula C45H58N6O8 and a molecular weight of 810.99 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-methyl 4-phenylpiperidine-1,4-dicarboxylate;methyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-7-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-methyl 4-phenylpiperidine-1,4-dicarboxylate;methyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-7-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
PubChem CID161428253
Molecular FormulaC45H58N6O8
Molecular Weight810.99 g/mol
Exact Mass810.43
IUPAC Name1-O-tert-butyl 4-O-methyl 4-phenylpiperidine-1,4-dicarboxylate;methyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-7-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
SMILESCOC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1.COC(=O)C1(c2ccccc2)CCn2c(nnc2[C@@H](COCc2ccccc2)NC(=O)C(C)(C)N)C1
InChIInChI=1S/C27H33N5O4.C18H25NO4/c1-26(2,28)24(33)29-21(18-36-17-19-10-6-4-7-11-19)23-31-30-22-16-27(25(34)35-3,14-15-32(22)23)20-12-8-5-9-13-20;1-17(2,3)23-16(21)19-12-10-18(11-13-19,15(20)22-4)14-8-6-5-7-9-14/h4-13,21H,14-18,28H2,1-3H3,(H,29,33);5-9H,10-13H2,1-4H3/t21-,27?;/m1./s1
InChIKeyVXQVWHXUHXMRGI-UBOVWUBDSA-N
XLogP5.57
TPSA177.20 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.99
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 4-O-methyl 4-phenylpiperidine-1,4-dicarboxylate;methyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-7-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate with MolForge

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Related Compounds

ethyl N-[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-7-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-7-yl]carbamate;methane
CID 160809728
3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylic acid
CID 89441556
(2-methoxyphenyl) 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 58783573
2-amino-2-methyl-N-[(1S)-1-(5-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide
CID 58783725
(3,4-dimethylphenyl)methyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 58783668
[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl thiomorpholine-4-carboxylate;methane
CID 158565574
[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-yl]methyl morpholine-4-carboxylate;methane
CID 159742761
2-amino-2-methyl-N-[(1S)-1-(6-methylsulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide
CID 70800627
2-amino-2-methyl-N-[(1S)-1-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide
CID 10044493
2-amino-2-methyl-N-[(1S)-2-phenylmethoxy-1-(8-phenylmethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide;methane
CID 159226946
2-amino-N-[(1S)-1-(6-cyano-8-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide
CID 58783900
[3-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate;methane
CID 158815770

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-methyl 4-phenylpiperidine-1,4-dicarboxylate;methyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-7-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-methyl 4-phenylpiperidine-1,4-dicarboxylate;methyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-7-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate (CID 161428253) is 1-O-tert-butyl 4-O-methyl 4-phenylpiperidine-1,4-dicarboxylate;methyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-7-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-methyl 4-phenylpiperidine-1,4-dicarboxylate;methyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-7-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-methyl 4-phenylpiperidine-1,4-dicarboxylate;methyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-7-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate is COC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1.COC(=O)C1(c2ccccc2)CCn2c(nnc2[C@@H](COCc2ccccc2)NC(=O)C(C)(C)N)C1.
What is the InChIKey of 1-O-tert-butyl 4-O-methyl 4-phenylpiperidine-1,4-dicarboxylate;methyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-7-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate?
The InChIKey is VXQVWHXUHXMRGI-UBOVWUBDSA-N. The full InChI is InChI=1S/C27H33N5O4.C18H25NO4/c1-26(2,28)24(33)29-21(18-36-17-19-10-6-4-7-11-19)23-31-30-22-16-27(25(34)35-3,14-15-32(22)23)20-12-8-5-9-13-20;1-17(2,3)23-16(21)19-12-10-18(11-13-19,15(20)22-4)14-8-6-5-7-9-14/h4-13,21H,14-18,28H2,1-3H3,(H,29,33);5-9H,10-13H2,1-4H3/t21-,27?;/m1./s1.
What are the key properties of 1-O-tert-butyl 4-O-methyl 4-phenylpiperidine-1,4-dicarboxylate;methyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-7-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate?
1-O-tert-butyl 4-O-methyl 4-phenylpiperidine-1,4-dicarboxylate;methyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-7-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate has a molecular weight of 810.99 g/mol, XLogP of 5.57, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-methyl 4-phenylpiperidine-1,4-dicarboxylate;methyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-7-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate is sourced from PubChem (CID 161428253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).