tert-butyl (3R,4S)-4-pentan-3-ylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylate

C26H38N2O2 — CID 102369940

IUPACtert-butyl (3R,4S)-4-pentan-3-ylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylate
SMILESCCC(CC)[C@H]1c2c([nH]c3ccccc23)C2(CCCCC2)N[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C26H38N2O2/c1-6-17(7-2)20-21-18-13-9-10-14-19(18)27-23(21)26(15-11-8-12-16-26)28-22(20)24(29)30-25(3,4)5/h9-10,13-14,17,20,22,27-28H,6-8,11-12,15-16H2,1-5H3/t20-,22+/m0/s1
InChIKeyKDQXOWWURRRELW-RBBKRZOGSA-N
MW410.60 g/mol
LogP6.16
Rot. Bonds4

About tert-butyl (3R,4S)-4-pentan-3-ylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylate

tert-butyl (3R,4S)-4-pentan-3-ylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylate (PubChem CID 102369940) has the molecular formula C26H38N2O2 and a molecular weight of 410.60 g/mol. Its IUPAC name is tert-butyl (3R,4S)-4-pentan-3-ylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-4-pentan-3-ylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylate
PubChem CID102369940
Molecular FormulaC26H38N2O2
Molecular Weight410.60 g/mol
Exact Mass410.29
IUPAC Nametert-butyl (3R,4S)-4-pentan-3-ylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylate
SMILESCCC(CC)[C@H]1c2c([nH]c3ccccc23)C2(CCCCC2)N[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C26H38N2O2/c1-6-17(7-2)20-21-18-13-9-10-14-19(18)27-23(21)26(15-11-8-12-16-26)28-22(20)24(29)30-25(3,4)5/h9-10,13-14,17,20,22,27-28H,6-8,11-12,15-16H2,1-5H3/t20-,22+/m0/s1
InChIKeyKDQXOWWURRRELW-RBBKRZOGSA-N
XLogP6.16
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3R,4S)-4-pentan-3-ylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylate with MolForge

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Related Compounds

tert-butyl (3S,4R)-4-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylate
CID 102369933
tert-butyl (3S,4S)-4-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylate
CID 102369935
methyl (3R)-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylate
CID 51671010
ethyl spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclobutane]-3-carboxylate
CID 138114395
(3S,4R)-N,4-diphenylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxamide
CID 10252434
(3R)-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylic acid
CID 6919140
acetic acid;spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylic acid
CID 44667494
acetic acid;methyl (3S)-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclopentane]-3-carboxylate
CID 52993766
methyl spiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,1'-cyclopentane]-3-carboxylate
CID 3277949
tert-butyl 1-butan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 85409758
tert-butyl (2S)-2-(1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-4-yl)pyrrolidine-1-carboxylate
CID 10641942
ethyl spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-carboxylate
CID 143235035

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-4-pentan-3-ylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-4-pentan-3-ylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylate (CID 102369940) is tert-butyl (3R,4S)-4-pentan-3-ylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-4-pentan-3-ylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-4-pentan-3-ylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylate is CCC(CC)[C@H]1c2c([nH]c3ccccc23)C2(CCCCC2)N[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3R,4S)-4-pentan-3-ylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylate?
The InChIKey is KDQXOWWURRRELW-RBBKRZOGSA-N. The full InChI is InChI=1S/C26H38N2O2/c1-6-17(7-2)20-21-18-13-9-10-14-19(18)27-23(21)26(15-11-8-12-16-26)28-22(20)24(29)30-25(3,4)5/h9-10,13-14,17,20,22,27-28H,6-8,11-12,15-16H2,1-5H3/t20-,22+/m0/s1.
What are the key properties of tert-butyl (3R,4S)-4-pentan-3-ylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylate?
tert-butyl (3R,4S)-4-pentan-3-ylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylate has a molecular weight of 410.60 g/mol, XLogP of 6.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-4-pentan-3-ylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylate is sourced from PubChem (CID 102369940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).