N-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

C27H32N4O2 — CID 42569960

IUPACN-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESO=C(CCNC(=O)N1CCc2c([nH]c3ccccc23)C1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C27H32N4O2/c32-26(30-15-11-21(12-16-30)18-20-6-2-1-3-7-20)10-14-28-27(33)31-17-13-23-22-8-4-5-9-24(22)29-25(23)19-31/h1-9,21,29H,10-19H2,(H,28,33)
InChIKeyGGXROBQMAKIXEJ-UHFFFAOYSA-N
MW444.58 g/mol
LogP4.11
Rot. Bonds5

About N-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

N-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (PubChem CID 42569960) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is N-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
PubChem CID42569960
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC NameN-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESO=C(CCNC(=O)N1CCc2c([nH]c3ccccc23)C1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C27H32N4O2/c32-26(30-15-11-21(12-16-30)18-20-6-2-1-3-7-20)10-14-28-27(33)31-17-13-23-22-8-4-5-9-24(22)29-25(23)19-31/h1-9,21,29H,10-19H2,(H,28,33)
InChIKeyGGXROBQMAKIXEJ-UHFFFAOYSA-N
XLogP4.11
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

N-(3-morpholin-4-yl-3-oxopropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42534245
N-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 29139471
7-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonylamino)heptanoic acid
CID 175359468
N-[3-oxo-3-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42507242
N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42507400
N-[4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42537710
6-chloro-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 29137206
3-phenoxy-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
CID 110867183
2-[2-oxo-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]benzoic acid
CID 71753330
N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42506552
N-[6-[2-(1H-indol-3-yl)ethylamino]-6-oxohexyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42506593
1-(4-benzylpiperidin-1-yl)-3-(cyclohexylamino)propan-1-one
CID 42695488

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The IUPAC name of N-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (CID 42569960) is N-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.
What is the SMILES notation for N-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The canonical SMILES for N-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is O=C(CCNC(=O)N1CCc2c([nH]c3ccccc23)C1)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of N-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The InChIKey is GGXROBQMAKIXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2/c32-26(30-15-11-21(12-16-30)18-20-6-2-1-3-7-20)10-14-28-27(33)31-17-13-23-22-8-4-5-9-24(22)29-25(23)19-31/h1-9,21,29H,10-19H2,(H,28,33).
What are the key properties of N-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
N-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide has a molecular weight of 444.58 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is sourced from PubChem (CID 42569960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).