3-benzyl-1-(3-piperidin-1-ylpropylamino)-5H-pyrido[4,3-b]indole-7-carboximidamide

C27H32N6 — CID 144949156

IUPAC3-benzyl-1-(3-piperidin-1-ylpropylamino)-5H-pyrido[4,3-b]indole-7-carboximidamide
SMILES[H]/N=C(\N)c1ccc2c(c1)[nH]c1cc(Cc3ccccc3)nc(NCCCN3CCCCC3)c12
InChIInChI=1S/C27H32N6/c28-26(29)20-10-11-22-23(17-20)32-24-18-21(16-19-8-3-1-4-9-19)31-27(25(22)24)30-12-7-15-33-13-5-2-6-14-33/h1,3-4,8-11,17-18,32H,2,5-7,12-16H2,(H3,28,29)(H,30,31)
InChIKeyUXXYAMVXPLZQOJ-UHFFFAOYSA-N
MW440.60 g/mol
LogP4.88
Rot. Bonds8

About 3-benzyl-1-(3-piperidin-1-ylpropylamino)-5H-pyrido[4,3-b]indole-7-carboximidamide

3-benzyl-1-(3-piperidin-1-ylpropylamino)-5H-pyrido[4,3-b]indole-7-carboximidamide (PubChem CID 144949156) has the molecular formula C27H32N6 and a molecular weight of 440.60 g/mol. Its IUPAC name is 3-benzyl-1-(3-piperidin-1-ylpropylamino)-5H-pyrido[4,3-b]indole-7-carboximidamide.

Molecular Properties

Compound Name3-benzyl-1-(3-piperidin-1-ylpropylamino)-5H-pyrido[4,3-b]indole-7-carboximidamide
PubChem CID144949156
Molecular FormulaC27H32N6
Molecular Weight440.60 g/mol
Exact Mass440.27
IUPAC Name3-benzyl-1-(3-piperidin-1-ylpropylamino)-5H-pyrido[4,3-b]indole-7-carboximidamide
SMILES[H]/N=C(\N)c1ccc2c(c1)[nH]c1cc(Cc3ccccc3)nc(NCCCN3CCCCC3)c12
InChIInChI=1S/C27H32N6/c28-26(29)20-10-11-22-23(17-20)32-24-18-21(16-19-8-3-1-4-9-19)31-27(25(22)24)30-12-7-15-33-13-5-2-6-14-33/h1,3-4,8-11,17-18,32H,2,5-7,12-16H2,(H3,28,29)(H,30,31)
InChIKeyUXXYAMVXPLZQOJ-UHFFFAOYSA-N
XLogP4.88
TPSA93.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.60
LogP ≤ 54.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(naphthalen-2-ylmethyl)-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate
CID 71714953
methyl 4-(3-piperidin-1-ylpropylamino)-2-(pyridin-3-ylmethyl)-9H-pyrimido[4,5-b]indole-7-carboxylate
CID 71655817
methyl 2-(naphthalen-2-ylmethyl)-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate;2,2,2-trifluoroacetic acid
CID 71714952
5-benzyl-3-(4-chlorophenyl)-N-(3-piperidin-1-ylpropyl)-1,2,4-triazin-6-amine
CID 19787795
1-[2-[2-aminoethyl(methyl)amino]ethylamino]-3-(thiophen-3-ylmethyl)-5H-pyrido[4,3-b]indole-7-carboxylic acid
CID 175027414
methyl 2-benzyl-4-[ethyl(3-piperidin-1-ylpropyl)amino]-9H-pyrimido[4,5-b]indole-7-carboxylate
CID 71714992
3-benzyl-7-methyl-N-(3-piperidin-1-ylpropyl)-5H-indeno[1,2-c]pyridin-1-amine;carbon dioxide
CID 158220237
2-chloro-N-(3-pyrrolidin-1-ylpropyl)quinazolin-4-amine
CID 12703170
4-(3-piperidin-1-ylpropylamino)-1H-quinazoline-2-thione
CID 119103709
N-[2-(azepan-1-yl)ethyl]-5-benzyl-3-phenyl-1,2,4-triazin-6-amine
CID 67857058
methyl 4-(3-piperidin-1-ylpropylamino)-2-[(3Z,5E)-8,8,8-trifluoro-6-methyl-2-methylidene-7-oxoocta-3,5-dienyl]-9H-pyrimido[4,5-b]indole-7-carboxylate
CID 130411934
N-[2-(azetidin-1-yl)ethyl]-3-benzyl-6-ethylpyrazin-2-amine
CID 156875351

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-(3-piperidin-1-ylpropylamino)-5H-pyrido[4,3-b]indole-7-carboximidamide?
The IUPAC name of 3-benzyl-1-(3-piperidin-1-ylpropylamino)-5H-pyrido[4,3-b]indole-7-carboximidamide (CID 144949156) is 3-benzyl-1-(3-piperidin-1-ylpropylamino)-5H-pyrido[4,3-b]indole-7-carboximidamide.
What is the SMILES notation for 3-benzyl-1-(3-piperidin-1-ylpropylamino)-5H-pyrido[4,3-b]indole-7-carboximidamide?
The canonical SMILES for 3-benzyl-1-(3-piperidin-1-ylpropylamino)-5H-pyrido[4,3-b]indole-7-carboximidamide is [H]/N=C(\N)c1ccc2c(c1)[nH]c1cc(Cc3ccccc3)nc(NCCCN3CCCCC3)c12.
What is the InChIKey of 3-benzyl-1-(3-piperidin-1-ylpropylamino)-5H-pyrido[4,3-b]indole-7-carboximidamide?
The InChIKey is UXXYAMVXPLZQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6/c28-26(29)20-10-11-22-23(17-20)32-24-18-21(16-19-8-3-1-4-9-19)31-27(25(22)24)30-12-7-15-33-13-5-2-6-14-33/h1,3-4,8-11,17-18,32H,2,5-7,12-16H2,(H3,28,29)(H,30,31).
What are the key properties of 3-benzyl-1-(3-piperidin-1-ylpropylamino)-5H-pyrido[4,3-b]indole-7-carboximidamide?
3-benzyl-1-(3-piperidin-1-ylpropylamino)-5H-pyrido[4,3-b]indole-7-carboximidamide has a molecular weight of 440.60 g/mol, XLogP of 4.88, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-(3-piperidin-1-ylpropylamino)-5H-pyrido[4,3-b]indole-7-carboximidamide is sourced from PubChem (CID 144949156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).