6-bromo-N-(cyclopropylmethyl)-1'-(2-phenylethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-3-carboxamide

C28H33BrN4O — CID 44535751

IUPAC6-bromo-N-(cyclopropylmethyl)-1'-(2-phenylethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-3-carboxamide
SMILESO=C(NCC1CC1)C1Cc2c([nH]c3ccc(Br)cc23)C2(CCN(CCc3ccccc3)CC2)N1
InChIInChI=1S/C28H33BrN4O/c29-21-8-9-24-22(16-21)23-17-25(27(34)30-18-20-6-7-20)32-28(26(23)31-24)11-14-33(15-12-28)13-10-19-4-2-1-3-5-19/h1-5,8-9,16,20,25,31-32H,6-7,10-15,17-18H2,(H,30,34)
InChIKeyGZHYSHHHRFPLAI-UHFFFAOYSA-N
MW521.50 g/mol
LogP4.50
Rot. Bonds6

About 6-bromo-N-(cyclopropylmethyl)-1'-(2-phenylethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-3-carboxamide

6-bromo-N-(cyclopropylmethyl)-1'-(2-phenylethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-3-carboxamide (PubChem CID 44535751) has the molecular formula C28H33BrN4O and a molecular weight of 521.50 g/mol. Its IUPAC name is 6-bromo-N-(cyclopropylmethyl)-1'-(2-phenylethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-3-carboxamide.

Molecular Properties

Compound Name6-bromo-N-(cyclopropylmethyl)-1'-(2-phenylethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-3-carboxamide
PubChem CID44535751
Molecular FormulaC28H33BrN4O
Molecular Weight521.50 g/mol
Exact Mass520.18
IUPAC Name6-bromo-N-(cyclopropylmethyl)-1'-(2-phenylethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-3-carboxamide
SMILESO=C(NCC1CC1)C1Cc2c([nH]c3ccc(Br)cc23)C2(CCN(CCc3ccccc3)CC2)N1
InChIInChI=1S/C28H33BrN4O/c29-21-8-9-24-22(16-21)23-17-25(27(34)30-18-20-6-7-20)32-28(26(23)31-24)11-14-33(15-12-28)13-10-19-4-2-1-3-5-19/h1-5,8-9,16,20,25,31-32H,6-7,10-15,17-18H2,(H,30,34)
InChIKeyGZHYSHHHRFPLAI-UHFFFAOYSA-N
XLogP4.50
TPSA60.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.50
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 6-bromo-N-(cyclopropylmethyl)-1'-(2-phenylethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-3-carboxamide with MolForge

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Related Compounds

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(2S)-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 122081520
2-phenoxy-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]acetamide
CID 16895752
2-fluoro-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]benzamide
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N'-cyclopentyl-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]oxamide
CID 16886913
methyl 6-bromo-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 66938266
5-(6-methyl-3-pyridinyl)-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1H-indazole-3-carboxamide
CID 127037293
2-(cyclopropylmethylamino)-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide;dihydrochloride
CID 119844580
1-benzyl-N-(cyclopropylmethyl)-2-oxoimidazolidine-4-carboxamide
CID 134795001
N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-N-(2-phenylethyl)formamide
CID 59014685
1-[2-(3-bromophenyl)ethyl]piperidine-4-carboxylic acid
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4-(cyclopropylamino)-1-(2-phenylethyl)piperidine-4-carboxamide
CID 60792929

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(cyclopropylmethyl)-1'-(2-phenylethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-3-carboxamide?
The IUPAC name of 6-bromo-N-(cyclopropylmethyl)-1'-(2-phenylethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-3-carboxamide (CID 44535751) is 6-bromo-N-(cyclopropylmethyl)-1'-(2-phenylethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-3-carboxamide.
What is the SMILES notation for 6-bromo-N-(cyclopropylmethyl)-1'-(2-phenylethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-3-carboxamide?
The canonical SMILES for 6-bromo-N-(cyclopropylmethyl)-1'-(2-phenylethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-3-carboxamide is O=C(NCC1CC1)C1Cc2c([nH]c3ccc(Br)cc23)C2(CCN(CCc3ccccc3)CC2)N1.
What is the InChIKey of 6-bromo-N-(cyclopropylmethyl)-1'-(2-phenylethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-3-carboxamide?
The InChIKey is GZHYSHHHRFPLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33BrN4O/c29-21-8-9-24-22(16-21)23-17-25(27(34)30-18-20-6-7-20)32-28(26(23)31-24)11-14-33(15-12-28)13-10-19-4-2-1-3-5-19/h1-5,8-9,16,20,25,31-32H,6-7,10-15,17-18H2,(H,30,34).
What are the key properties of 6-bromo-N-(cyclopropylmethyl)-1'-(2-phenylethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-3-carboxamide?
6-bromo-N-(cyclopropylmethyl)-1'-(2-phenylethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-3-carboxamide has a molecular weight of 521.50 g/mol, XLogP of 4.50, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(cyclopropylmethyl)-1'-(2-phenylethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-3-carboxamide is sourced from PubChem (CID 44535751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).