tert-butyl formate;5-[4-[(4-methyl-5-phenylmethoxypyrimidin-2-yl)methyl]piperidin-1-yl]-2,3-dihydro-1H-indole

C31H40N4O3 — CID 174627843

IUPACtert-butyl formate;5-[4-[(4-methyl-5-phenylmethoxypyrimidin-2-yl)methyl]piperidin-1-yl]-2,3-dihydro-1H-indole
SMILESCC(C)(C)OC=O.Cc1nc(CC2CCN(c3ccc4c(c3)CCN4)CC2)ncc1OCc1ccccc1
InChIInChI=1S/C26H30N4O.C5H10O2/c1-19-25(31-18-21-5-3-2-4-6-21)17-28-26(29-19)15-20-10-13-30(14-11-20)23-7-8-24-22(16-23)9-12-27-24;1-5(2,3)7-4-6/h2-8,16-17,20,27H,9-15,18H2,1H3;4H,1-3H3
InChIKeyGPVJPWLEFIEVNN-UHFFFAOYSA-N
MW516.69 g/mol
LogP5.75
Rot. Bonds7

About tert-butyl formate;5-[4-[(4-methyl-5-phenylmethoxypyrimidin-2-yl)methyl]piperidin-1-yl]-2,3-dihydro-1H-indole

tert-butyl formate;5-[4-[(4-methyl-5-phenylmethoxypyrimidin-2-yl)methyl]piperidin-1-yl]-2,3-dihydro-1H-indole (PubChem CID 174627843) has the molecular formula C31H40N4O3 and a molecular weight of 516.69 g/mol. Its IUPAC name is tert-butyl formate;5-[4-[(4-methyl-5-phenylmethoxypyrimidin-2-yl)methyl]piperidin-1-yl]-2,3-dihydro-1H-indole.

Molecular Properties

Compound Nametert-butyl formate;5-[4-[(4-methyl-5-phenylmethoxypyrimidin-2-yl)methyl]piperidin-1-yl]-2,3-dihydro-1H-indole
PubChem CID174627843
Molecular FormulaC31H40N4O3
Molecular Weight516.69 g/mol
Exact Mass516.31
IUPAC Nametert-butyl formate;5-[4-[(4-methyl-5-phenylmethoxypyrimidin-2-yl)methyl]piperidin-1-yl]-2,3-dihydro-1H-indole
SMILESCC(C)(C)OC=O.Cc1nc(CC2CCN(c3ccc4c(c3)CCN4)CC2)ncc1OCc1ccccc1
InChIInChI=1S/C26H30N4O.C5H10O2/c1-19-25(31-18-21-5-3-2-4-6-21)17-28-26(29-19)15-20-10-13-30(14-11-20)23-7-8-24-22(16-23)9-12-27-24;1-5(2,3)7-4-6/h2-8,16-17,20,27H,9-15,18H2,1H3;4H,1-3H3
InChIKeyGPVJPWLEFIEVNN-UHFFFAOYSA-N
XLogP5.75
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.69
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl formate;2-[[1-[4-(1,3-dioxolan-2-yl)phenyl]piperidin-4-yl]methyl]-4-methyl-5-phenylmethoxypyrimidine
CID 174613554
tert-butyl 2-[[1-(2,3-dihydro-1H-indol-5-yl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carboxylate
CID 58257724
6-methyl-5-phenylmethoxy-2-[(1-phenylpiperidin-4-yl)methyl]pyrimidine-4-carboxylic acid
CID 67156070
tert-butyl formate;tert-butyl 4-[2-(6-oxo-5-phenylmethoxy-1H-pyrimidin-2-yl)ethyl]piperidine-1-carboxylate
CID 174627883
4-benzyl-1-(2-phenylmethoxy-5-piperidin-1-ylphenyl)piperidine
CID 130451089
ethyl 2-deuterio-2-[[2-[[1-[4-(4-formylphenyl)phenyl]piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]acetate
CID 123647219
tert-butyl formate;2-(chloromethyl)-4-(methoxymethoxy)-5-phenylmethoxypyrimidine
CID 174613485
5-[(2-methylphenoxy)methyl]-2,3-dihydro-1H-indole
CID 115103966
2-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carboxylic acid
CID 67155781
4-benzyl-1-(3,4-dimethoxyphenyl)piperidine
CID 110452584
2-[[2-[[1-(1-benzothiophen-5-yl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]butanoic acid
CID 67156063
1-(3-cyclohexylpropyl)-4-(3-fluoro-4-phenylmethoxyphenyl)piperazine
CID 23111415

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;5-[4-[(4-methyl-5-phenylmethoxypyrimidin-2-yl)methyl]piperidin-1-yl]-2,3-dihydro-1H-indole?
The IUPAC name of tert-butyl formate;5-[4-[(4-methyl-5-phenylmethoxypyrimidin-2-yl)methyl]piperidin-1-yl]-2,3-dihydro-1H-indole (CID 174627843) is tert-butyl formate;5-[4-[(4-methyl-5-phenylmethoxypyrimidin-2-yl)methyl]piperidin-1-yl]-2,3-dihydro-1H-indole.
What is the SMILES notation for tert-butyl formate;5-[4-[(4-methyl-5-phenylmethoxypyrimidin-2-yl)methyl]piperidin-1-yl]-2,3-dihydro-1H-indole?
The canonical SMILES for tert-butyl formate;5-[4-[(4-methyl-5-phenylmethoxypyrimidin-2-yl)methyl]piperidin-1-yl]-2,3-dihydro-1H-indole is CC(C)(C)OC=O.Cc1nc(CC2CCN(c3ccc4c(c3)CCN4)CC2)ncc1OCc1ccccc1.
What is the InChIKey of tert-butyl formate;5-[4-[(4-methyl-5-phenylmethoxypyrimidin-2-yl)methyl]piperidin-1-yl]-2,3-dihydro-1H-indole?
The InChIKey is GPVJPWLEFIEVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O.C5H10O2/c1-19-25(31-18-21-5-3-2-4-6-21)17-28-26(29-19)15-20-10-13-30(14-11-20)23-7-8-24-22(16-23)9-12-27-24;1-5(2,3)7-4-6/h2-8,16-17,20,27H,9-15,18H2,1H3;4H,1-3H3.
What are the key properties of tert-butyl formate;5-[4-[(4-methyl-5-phenylmethoxypyrimidin-2-yl)methyl]piperidin-1-yl]-2,3-dihydro-1H-indole?
tert-butyl formate;5-[4-[(4-methyl-5-phenylmethoxypyrimidin-2-yl)methyl]piperidin-1-yl]-2,3-dihydro-1H-indole has a molecular weight of 516.69 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;5-[4-[(4-methyl-5-phenylmethoxypyrimidin-2-yl)methyl]piperidin-1-yl]-2,3-dihydro-1H-indole is sourced from PubChem (CID 174627843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).