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

C22H28N4O4 — CID 29139471

IUPACN-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESO=C(CCNC(=O)N1CCc2c([nH]c3ccccc23)C1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C22H28N4O4/c27-20(25-11-7-22(8-12-25)29-13-14-30-22)5-9-23-21(28)26-10-6-17-16-3-1-2-4-18(16)24-19(17)15-26/h1-4,24H,5-15H2,(H,23,28)
InChIKeyNQKLKQUGTKMWFY-UHFFFAOYSA-N
MW412.49 g/mol
LogP1.99
Rot. Bonds3

About 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

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 (PubChem CID 29139471) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
PubChem CID29139471
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC NameN-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESO=C(CCNC(=O)N1CCc2c([nH]c3ccccc23)C1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C22H28N4O4/c27-20(25-11-7-22(8-12-25)29-13-14-30-22)5-9-23-21(28)26-10-6-17-16-3-1-2-4-18(16)24-19(17)15-26/h1-4,24H,5-15H2,(H,23,28)
InChIKeyNQKLKQUGTKMWFY-UHFFFAOYSA-N
XLogP1.99
TPSA86.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CCNC(=O)N1CCc2c([nH]c3ccccc23)C1)N1CCC2(CC1)OCCO2.
What is the InChIKey of 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?
The InChIKey is NQKLKQUGTKMWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c27-20(25-11-7-22(8-12-25)29-13-14-30-22)5-9-23-21(28)26-10-6-17-16-3-1-2-4-18(16)24-19(17)15-26/h1-4,24H,5-15H2,(H,23,28).
What are the key properties of 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?
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 has a molecular weight of 412.49 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 29139471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).