(3R)-1'-benzylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,4'-piperidin-1-ium]-3-carboxylate

C23H26N3O2+ — CID 7077189

IUPAC(3R)-1'-benzylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,4'-piperidin-1-ium]-3-carboxylate
SMILESO=C([O-])[C@H]1Cc2c([nH]c3ccccc23)C2(CC[NH+](Cc3ccccc3)CC2)[NH2+]1
InChIInChI=1S/C23H25N3O2/c27-22(28)20-14-18-17-8-4-5-9-19(17)24-21(18)23(25-20)10-12-26(13-11-23)15-16-6-2-1-3-7-16/h1-9,20,24-25H,10-15H2,(H,27,28)/p+1/t20-/m1/s1
InChIKeyQTHIETUEWOUCHI-HXUWFJFHSA-O
MW376.48 g/mol
LogP-0.52
Rot. Bonds3

About (3R)-1'-benzylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,4'-piperidin-1-ium]-3-carboxylate

(3R)-1'-benzylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,4'-piperidin-1-ium]-3-carboxylate (PubChem CID 7077189) has the molecular formula C23H26N3O2+ and a molecular weight of 376.48 g/mol. Its IUPAC name is (3R)-1'-benzylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,4'-piperidin-1-ium]-3-carboxylate.

Molecular Properties

Compound Name(3R)-1'-benzylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,4'-piperidin-1-ium]-3-carboxylate
PubChem CID7077189
Molecular FormulaC23H26N3O2+
Molecular Weight376.48 g/mol
Exact Mass376.20
IUPAC Name(3R)-1'-benzylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,4'-piperidin-1-ium]-3-carboxylate
SMILESO=C([O-])[C@H]1Cc2c([nH]c3ccccc23)C2(CC[NH+](Cc3ccccc3)CC2)[NH2+]1
InChIInChI=1S/C23H25N3O2/c27-22(28)20-14-18-17-8-4-5-9-19(17)24-21(18)23(25-20)10-12-26(13-11-23)15-16-6-2-1-3-7-16/h1-9,20,24-25H,10-15H2,(H,27,28)/p+1/t20-/m1/s1
InChIKeyQTHIETUEWOUCHI-HXUWFJFHSA-O
XLogP-0.52
TPSA76.97 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze (3R)-1'-benzylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,4'-piperidin-1-ium]-3-carboxylate with MolForge

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Related Compounds

methyl spiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,1'-cyclopentane]-3-carboxylate
CID 3277949
(1R,3R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1,3-dicarboxylate
CID 6997617
(1R,3R)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 6920042
1-benzyl-4-phenylpiperidin-1-ium-4-carboxylate
CID 3540954
(1S,3S)-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 7040196
(1R,3S)-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 7040198
(3R)-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylic acid
CID 6919140
(1R,3S)-1-(2-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 6935912
(1S,3R)-1-(4-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 6943515
2-benzoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylic acid
CID 146036440
acetic acid;spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylic acid
CID 44667494
(1R,3S)-1-pyridin-4-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 6990019

Frequently Asked Questions

What is the IUPAC name of (3R)-1'-benzylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,4'-piperidin-1-ium]-3-carboxylate?
The IUPAC name of (3R)-1'-benzylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,4'-piperidin-1-ium]-3-carboxylate (CID 7077189) is (3R)-1'-benzylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,4'-piperidin-1-ium]-3-carboxylate.
What is the SMILES notation for (3R)-1'-benzylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,4'-piperidin-1-ium]-3-carboxylate?
The canonical SMILES for (3R)-1'-benzylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,4'-piperidin-1-ium]-3-carboxylate is O=C([O-])[C@H]1Cc2c([nH]c3ccccc23)C2(CC[NH+](Cc3ccccc3)CC2)[NH2+]1.
What is the InChIKey of (3R)-1'-benzylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,4'-piperidin-1-ium]-3-carboxylate?
The InChIKey is QTHIETUEWOUCHI-HXUWFJFHSA-O. The full InChI is InChI=1S/C23H25N3O2/c27-22(28)20-14-18-17-8-4-5-9-19(17)24-21(18)23(25-20)10-12-26(13-11-23)15-16-6-2-1-3-7-16/h1-9,20,24-25H,10-15H2,(H,27,28)/p+1/t20-/m1/s1.
What are the key properties of (3R)-1'-benzylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,4'-piperidin-1-ium]-3-carboxylate?
(3R)-1'-benzylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,4'-piperidin-1-ium]-3-carboxylate has a molecular weight of 376.48 g/mol, XLogP of -0.52, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1'-benzylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,4'-piperidin-1-ium]-3-carboxylate is sourced from PubChem (CID 7077189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).