[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]methyl 3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxylate

C29H36N2O3 — CID 71698459

IUPAC[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]methyl 3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxylate
SMILESCC(C)(C)c1ccc(CN2CCC(COC(=O)c3c4n(c5ccccc35)CCCO4)CC2)cc1
InChIInChI=1S/C29H36N2O3/c1-29(2,3)23-11-9-21(10-12-23)19-30-16-13-22(14-17-30)20-34-28(32)26-24-7-4-5-8-25(24)31-15-6-18-33-27(26)31/h4-5,7-12,22H,6,13-20H2,1-3H3
InChIKeyLBTADUZYQQBKOV-UHFFFAOYSA-N
MW460.62 g/mol
LogP5.79
Rot. Bonds5

About [1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]methyl 3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxylate

[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]methyl 3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxylate (PubChem CID 71698459) has the molecular formula C29H36N2O3 and a molecular weight of 460.62 g/mol. Its IUPAC name is [1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]methyl 3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxylate.

Molecular Properties

Compound Name[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]methyl 3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxylate
PubChem CID71698459
Molecular FormulaC29H36N2O3
Molecular Weight460.62 g/mol
Exact Mass460.27
IUPAC Name[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]methyl 3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxylate
SMILESCC(C)(C)c1ccc(CN2CCC(COC(=O)c3c4n(c5ccccc35)CCCO4)CC2)cc1
InChIInChI=1S/C29H36N2O3/c1-29(2,3)23-11-9-21(10-12-23)19-30-16-13-22(14-17-30)20-34-28(32)26-24-7-4-5-8-25(24)31-15-6-18-33-27(26)31/h4-5,7-12,22H,6,13-20H2,1-3H3
InChIKeyLBTADUZYQQBKOV-UHFFFAOYSA-N
XLogP5.79
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[4-(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonyloxymethyl)piperidin-1-yl]methyl]phenyl]-2-methylpropanoic acid
CID 46935743
[1-[[4-[2-(2,2-dimethylpropanoyloxymethoxycarbonyl)phenyl]phenyl]methyl]piperidin-4-yl]methyl 3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxylate;methanesulfonic acid
CID 72697735
N-[[1-[[4-(methanesulfonamido)phenyl]methyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxamide
CID 118712569
N-[[1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxamide
CID 72697299
(1-butylpiperidin-4-yl)methyl 2-chloro-1-methylindole-3-carboxylate
CID 54331187
2-(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indol-10-yl)-N-[[1-(naphthalen-1-ylmethyl)piperidin-4-yl]methyl]acetamide
CID 139683458
2-(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indol-10-yl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]acetamide
CID 139683457
N-[[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]methyl]-2-(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indol-10-yl)acetamide
CID 139683456
2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]acetamide
CID 139542607
3-[1-[(4-ethylphenyl)methyl]piperidin-4-yl]propanoic acid
CID 62216848
3-(1-benzylazepan-4-yl)propanoic acid
CID 82624039
1-(benzenesulfonyl)-4-[(4-tert-butylphenyl)methyl]piperazine
CID 17349681

Frequently Asked Questions

What is the IUPAC name of [1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]methyl 3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxylate?
The IUPAC name of [1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]methyl 3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxylate (CID 71698459) is [1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]methyl 3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxylate.
What is the SMILES notation for [1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]methyl 3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxylate?
The canonical SMILES for [1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]methyl 3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxylate is CC(C)(C)c1ccc(CN2CCC(COC(=O)c3c4n(c5ccccc35)CCCO4)CC2)cc1.
What is the InChIKey of [1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]methyl 3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxylate?
The InChIKey is LBTADUZYQQBKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O3/c1-29(2,3)23-11-9-21(10-12-23)19-30-16-13-22(14-17-30)20-34-28(32)26-24-7-4-5-8-25(24)31-15-6-18-33-27(26)31/h4-5,7-12,22H,6,13-20H2,1-3H3.
What are the key properties of [1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]methyl 3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxylate?
[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]methyl 3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxylate has a molecular weight of 460.62 g/mol, XLogP of 5.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]methyl 3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxylate is sourced from PubChem (CID 71698459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).