tert-butyl N-[(1S,12bR)-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-1-yl]carbamate

C20H25N3O3 — CID 101025876

IUPACtert-butyl N-[(1S,12bR)-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCC(=O)N2CCc3c([nH]c4ccccc34)[C@@H]12
InChIInChI=1S/C20H25N3O3/c1-20(2,3)26-19(25)22-15-8-9-16(24)23-11-10-13-12-6-4-5-7-14(12)21-17(13)18(15)23/h4-7,15,18,21H,8-11H2,1-3H3,(H,22,25)/t15-,18+/m0/s1
InChIKeyYRLWIKKTXCGTPW-MAUKXSAKSA-N
MW355.44 g/mol
LogP3.28
Rot. Bonds1

About tert-butyl N-[(1S,12bR)-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-1-yl]carbamate

tert-butyl N-[(1S,12bR)-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-1-yl]carbamate (PubChem CID 101025876) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is tert-butyl N-[(1S,12bR)-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,12bR)-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-1-yl]carbamate
PubChem CID101025876
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Nametert-butyl N-[(1S,12bR)-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCC(=O)N2CCc3c([nH]c4ccccc34)[C@@H]12
InChIInChI=1S/C20H25N3O3/c1-20(2,3)26-19(25)22-15-8-9-16(24)23-11-10-13-12-6-4-5-7-14(12)21-17(13)18(15)23/h4-7,15,18,21H,8-11H2,1-3H3,(H,22,25)/t15-,18+/m0/s1
InChIKeyYRLWIKKTXCGTPW-MAUKXSAKSA-N
XLogP3.28
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

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CID 142446377
tert-butyl 1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 11174482
1-(4-methylphenyl)sulfonyl-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one
CID 11429334
tert-butyl N-(2,3,4,9-tetrahydrothiopyrano[2,3-b]indol-3-yl)carbamate
CID 130003522
tert-butyl (1R,3R,4S)-1-acetyl-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,10-tetrahydrothiepino[3,4-b]indole-1-carboxylate
CID 11488344
methyl 1-tert-butylperoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 14910882
tert-butyl N-[2-[1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]carbamate
CID 145281640
tert-butyl N-(2-methyl-3,6-dioxo-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraen-4-yl)carbamate
CID 3820638
tert-butyl 3-[1-(2-methoxy-2-oxoethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,12bR)-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,12bR)-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-1-yl]carbamate (CID 101025876) is tert-butyl N-[(1S,12bR)-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,12bR)-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,12bR)-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-1-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCC(=O)N2CCc3c([nH]c4ccccc34)[C@@H]12.
What is the InChIKey of tert-butyl N-[(1S,12bR)-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-1-yl]carbamate?
The InChIKey is YRLWIKKTXCGTPW-MAUKXSAKSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-20(2,3)26-19(25)22-15-8-9-16(24)23-11-10-13-12-6-4-5-7-14(12)21-17(13)18(15)23/h4-7,15,18,21H,8-11H2,1-3H3,(H,22,25)/t15-,18+/m0/s1.
What are the key properties of tert-butyl N-[(1S,12bR)-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-1-yl]carbamate?
tert-butyl N-[(1S,12bR)-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-1-yl]carbamate has a molecular weight of 355.44 g/mol, XLogP of 3.28, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,12bR)-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-1-yl]carbamate is sourced from PubChem (CID 101025876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).