tert-butyl 4-[(2-hydroxyethylamino)methyl]-1-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]spiro[2H-indole-3,4'-piperidine]-1'-carboxylate

C28H39N5O3 — CID 68759171

IUPACtert-butyl 4-[(2-hydroxyethylamino)methyl]-1-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]spiro[2H-indole-3,4'-piperidine]-1'-carboxylate
SMILESC[C@@H]1CCc2ncnc(N3CC4(CCN(C(=O)OC(C)(C)C)CC4)c4c(CNCCO)cccc43)c21
InChIInChI=1S/C28H39N5O3/c1-19-8-9-21-23(19)25(31-18-30-21)33-17-28(10-13-32(14-11-28)26(35)36-27(2,3)4)24-20(16-29-12-15-34)6-5-7-22(24)33/h5-7,18-19,29,34H,8-17H2,1-4H3/t19-/m1/s1
InChIKeyOCVNYPUIBXAYMQ-LJQANCHMSA-N
MW493.65 g/mol
LogP4.03
Rot. Bonds5

About tert-butyl 4-[(2-hydroxyethylamino)methyl]-1-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]spiro[2H-indole-3,4'-piperidine]-1'-carboxylate

tert-butyl 4-[(2-hydroxyethylamino)methyl]-1-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]spiro[2H-indole-3,4'-piperidine]-1'-carboxylate (PubChem CID 68759171) has the molecular formula C28H39N5O3 and a molecular weight of 493.65 g/mol. Its IUPAC name is tert-butyl 4-[(2-hydroxyethylamino)methyl]-1-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]spiro[2H-indole-3,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-hydroxyethylamino)methyl]-1-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]spiro[2H-indole-3,4'-piperidine]-1'-carboxylate
PubChem CID68759171
Molecular FormulaC28H39N5O3
Molecular Weight493.65 g/mol
Exact Mass493.31
IUPAC Nametert-butyl 4-[(2-hydroxyethylamino)methyl]-1-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]spiro[2H-indole-3,4'-piperidine]-1'-carboxylate
SMILESC[C@@H]1CCc2ncnc(N3CC4(CCN(C(=O)OC(C)(C)C)CC4)c4c(CNCCO)cccc43)c21
InChIInChI=1S/C28H39N5O3/c1-19-8-9-21-23(19)25(31-18-30-21)33-17-28(10-13-32(14-11-28)26(35)36-27(2,3)4)24-20(16-29-12-15-34)6-5-7-22(24)33/h5-7,18-19,29,34H,8-17H2,1-4H3/t19-/m1/s1
InChIKeyOCVNYPUIBXAYMQ-LJQANCHMSA-N
XLogP4.03
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[(2-hydroxyethylamino)methyl]-1-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]spiro[2H-indole-3,4'-piperidine]-1'-carboxylate with MolForge

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Related Compounds

2-[1-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2H-indole-3,4'-piperidine]-5-yl]acetic acid
CID 68762168
tert-butyl 3-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 67339256
1-[1-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]spiro[2H-indole-3,4'-piperidine]-5-yl]butan-2-one
CID 58172366
tert-butyl 4-[3-(2-hydroxyethylamino)-2-pyridinyl]piperidine-1-carboxylate
CID 138487958
tert-butyl 2-[(2-aminophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 45074121
tert-butyl 3-oxo-2-phenyl-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 59688382
tert-butyl 4-[(5R)-7-hydroxy-5,7-dimethyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 66617862
[(5R,7R)-4-[1'-benzyl-5-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl] 4-nitrobenzoate
CID 68761718
tert-butyl 4-[2-(2-amino-3-pyridinyl)ethylamino]piperidine-1-carboxylate
CID 68535771
tert-butyl 4-[7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-3-methylpiperazine-1-carboxylate
CID 176685324
tert-butyl 2-(2-methyl-5-oxo-2H-furan-3-yl)-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 86709471
tert-butyl (3R)-3-[[(2-methyl-3-pyridinyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97351178

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-hydroxyethylamino)methyl]-1-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]spiro[2H-indole-3,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 4-[(2-hydroxyethylamino)methyl]-1-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]spiro[2H-indole-3,4'-piperidine]-1'-carboxylate (CID 68759171) is tert-butyl 4-[(2-hydroxyethylamino)methyl]-1-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]spiro[2H-indole-3,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-hydroxyethylamino)methyl]-1-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]spiro[2H-indole-3,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-hydroxyethylamino)methyl]-1-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]spiro[2H-indole-3,4'-piperidine]-1'-carboxylate is C[C@@H]1CCc2ncnc(N3CC4(CCN(C(=O)OC(C)(C)C)CC4)c4c(CNCCO)cccc43)c21.
What is the InChIKey of tert-butyl 4-[(2-hydroxyethylamino)methyl]-1-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]spiro[2H-indole-3,4'-piperidine]-1'-carboxylate?
The InChIKey is OCVNYPUIBXAYMQ-LJQANCHMSA-N. The full InChI is InChI=1S/C28H39N5O3/c1-19-8-9-21-23(19)25(31-18-30-21)33-17-28(10-13-32(14-11-28)26(35)36-27(2,3)4)24-20(16-29-12-15-34)6-5-7-22(24)33/h5-7,18-19,29,34H,8-17H2,1-4H3/t19-/m1/s1.
What are the key properties of tert-butyl 4-[(2-hydroxyethylamino)methyl]-1-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]spiro[2H-indole-3,4'-piperidine]-1'-carboxylate?
tert-butyl 4-[(2-hydroxyethylamino)methyl]-1-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]spiro[2H-indole-3,4'-piperidine]-1'-carboxylate has a molecular weight of 493.65 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-hydroxyethylamino)methyl]-1-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]spiro[2H-indole-3,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 68759171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).