1-[3-formyl-3-[1-hydroxy-2-(methylamino)ethyl]piperidin-1-yl]-5H-pyrido[4,3-b]indole-4-carboxamide

C21H25N5O3 — CID 145168143

IUPAC1-[3-formyl-3-[1-hydroxy-2-(methylamino)ethyl]piperidin-1-yl]-5H-pyrido[4,3-b]indole-4-carboxamide
SMILESCNCC(O)C1(C=O)CCCN(c2ncc(C(N)=O)c3[nH]c4ccccc4c23)C1
InChIInChI=1S/C21H25N5O3/c1-23-10-16(28)21(12-27)7-4-8-26(11-21)20-17-13-5-2-3-6-15(13)25-18(17)14(9-24-20)19(22)29/h2-3,5-6,9,12,16,23,25,28H,4,7-8,10-11H2,1H3,(H2,22,29)
InChIKeyBNPQWTRADVXLPR-UHFFFAOYSA-N
MW395.46 g/mol
LogP1.18
Rot. Bonds6

About 1-[3-formyl-3-[1-hydroxy-2-(methylamino)ethyl]piperidin-1-yl]-5H-pyrido[4,3-b]indole-4-carboxamide

1-[3-formyl-3-[1-hydroxy-2-(methylamino)ethyl]piperidin-1-yl]-5H-pyrido[4,3-b]indole-4-carboxamide (PubChem CID 145168143) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 1-[3-formyl-3-[1-hydroxy-2-(methylamino)ethyl]piperidin-1-yl]-5H-pyrido[4,3-b]indole-4-carboxamide.

Molecular Properties

Compound Name1-[3-formyl-3-[1-hydroxy-2-(methylamino)ethyl]piperidin-1-yl]-5H-pyrido[4,3-b]indole-4-carboxamide
PubChem CID145168143
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name1-[3-formyl-3-[1-hydroxy-2-(methylamino)ethyl]piperidin-1-yl]-5H-pyrido[4,3-b]indole-4-carboxamide
SMILESCNCC(O)C1(C=O)CCCN(c2ncc(C(N)=O)c3[nH]c4ccccc4c23)C1
InChIInChI=1S/C21H25N5O3/c1-23-10-16(28)21(12-27)7-4-8-26(11-21)20-17-13-5-2-3-6-15(13)25-18(17)14(9-24-20)19(22)29/h2-3,5-6,9,12,16,23,25,28H,4,7-8,10-11H2,1H3,(H2,22,29)
InChIKeyBNPQWTRADVXLPR-UHFFFAOYSA-N
XLogP1.18
TPSA124.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[(5R)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-5H-pyrido[4,3-b]indole-4-carboxamide
CID 122604888
1-[(6R)-2-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[5.5]undecan-8-yl]-5H-pyrido[4,3-b]indole-4-carboxamide
CID 122604881
1-(4-hydroxy-1-oxo-2,9-diazaspiro[4.5]decan-9-yl)-5H-pyrido[4,3-b]indole-4-carbaldehyde
CID 145166461
1-(2-oxa-9-azaspiro[4.5]decan-9-yl)-5H-pyrido[4,3-b]indole-4-carbaldehyde
CID 146582980
1-(2,7-diazaspiro[4.5]decan-7-yl)-7-[1-(methylcarbamoyl)piperidin-4-yl]-5H-pyrido[4,3-b]indole-4-carboxamide
CID 134534066
4-carbamoyl-1-(1-oxo-2,9-diazaspiro[4.5]decan-9-yl)-5H-pyrido[4,3-b]indole-8-carboxylic acid
CID 122608563
1-(1-oxo-2,9-diazaspiro[4.5]decan-9-yl)-7-(1-propan-2-ylpiperidin-4-yl)-5H-pyrido[4,3-b]indole-4-carboxamide
CID 122608572
8-fluoro-1-[2-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[5.5]undecan-8-yl]-5H-pyrido[4,3-b]indole-4-carboxamide
CID 122608568
8-fluoro-1-[(6S)-2-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[5.5]undecan-8-yl]-5H-pyrido[4,3-b]indole-4-carboxamide
CID 134520750
1-[(5R)-2-methyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-7-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-5H-pyrido[4,3-b]indole-4-carboxamide
CID 122608562
acetaldehyde;1-[3-formyl-3-[2-(methylamino)ethyl]piperidin-1-yl]-7-(1-methylpiperidin-4-yl)-5H-pyrido[4,3-b]indole-4-carbaldehyde;methanamine
CID 145168146
1-(1-oxo-2,9-diazaspiro[4.5]decan-9-yl)-8-(1-propan-2-ylpiperidin-4-yl)-5H-pyrido[4,3-b]indole-4-carboxamide
CID 122608574

Frequently Asked Questions

What is the IUPAC name of 1-[3-formyl-3-[1-hydroxy-2-(methylamino)ethyl]piperidin-1-yl]-5H-pyrido[4,3-b]indole-4-carboxamide?
The IUPAC name of 1-[3-formyl-3-[1-hydroxy-2-(methylamino)ethyl]piperidin-1-yl]-5H-pyrido[4,3-b]indole-4-carboxamide (CID 145168143) is 1-[3-formyl-3-[1-hydroxy-2-(methylamino)ethyl]piperidin-1-yl]-5H-pyrido[4,3-b]indole-4-carboxamide.
What is the SMILES notation for 1-[3-formyl-3-[1-hydroxy-2-(methylamino)ethyl]piperidin-1-yl]-5H-pyrido[4,3-b]indole-4-carboxamide?
The canonical SMILES for 1-[3-formyl-3-[1-hydroxy-2-(methylamino)ethyl]piperidin-1-yl]-5H-pyrido[4,3-b]indole-4-carboxamide is CNCC(O)C1(C=O)CCCN(c2ncc(C(N)=O)c3[nH]c4ccccc4c23)C1.
What is the InChIKey of 1-[3-formyl-3-[1-hydroxy-2-(methylamino)ethyl]piperidin-1-yl]-5H-pyrido[4,3-b]indole-4-carboxamide?
The InChIKey is BNPQWTRADVXLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-23-10-16(28)21(12-27)7-4-8-26(11-21)20-17-13-5-2-3-6-15(13)25-18(17)14(9-24-20)19(22)29/h2-3,5-6,9,12,16,23,25,28H,4,7-8,10-11H2,1H3,(H2,22,29).
What are the key properties of 1-[3-formyl-3-[1-hydroxy-2-(methylamino)ethyl]piperidin-1-yl]-5H-pyrido[4,3-b]indole-4-carboxamide?
1-[3-formyl-3-[1-hydroxy-2-(methylamino)ethyl]piperidin-1-yl]-5H-pyrido[4,3-b]indole-4-carboxamide has a molecular weight of 395.46 g/mol, XLogP of 1.18, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-formyl-3-[1-hydroxy-2-(methylamino)ethyl]piperidin-1-yl]-5H-pyrido[4,3-b]indole-4-carboxamide is sourced from PubChem (CID 145168143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).