N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanamide

C22H31N5O3 — CID 55749706

IUPACN-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanamide
SMILESO=C(CCN1C(=O)NC2(CCCC2)C1=O)NCc1ccc(N2CCCCCC2)nc1
InChIInChI=1S/C22H31N5O3/c28-19(9-14-27-20(29)22(25-21(27)30)10-3-4-11-22)24-16-17-7-8-18(23-15-17)26-12-5-1-2-6-13-26/h7-8,15H,1-6,9-14,16H2,(H,24,28)(H,25,30)
InChIKeyFHODYTATDYEHEO-UHFFFAOYSA-N
MW413.52 g/mol
LogP2.33
Rot. Bonds6

About N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanamide

N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanamide (PubChem CID 55749706) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanamide.

Molecular Properties

Compound NameN-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanamide
PubChem CID55749706
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC NameN-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanamide
SMILESO=C(CCN1C(=O)NC2(CCCC2)C1=O)NCc1ccc(N2CCCCCC2)nc1
InChIInChI=1S/C22H31N5O3/c28-19(9-14-27-20(29)22(25-21(27)30)10-3-4-11-22)24-16-17-7-8-18(23-15-17)26-12-5-1-2-6-13-26/h7-8,15H,1-6,9-14,16H2,(H,24,28)(H,25,30)
InChIKeyFHODYTATDYEHEO-UHFFFAOYSA-N
XLogP2.33
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]butanamide
CID 55746729
3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(6-pyrrolidin-1-yl-3-pyridinyl)propanamide
CID 43041648
N-benzyl-3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanamide
CID 26465708
2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]acetamide
CID 55745254
2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]acetamide
CID 55714060
1-hydroxy-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]cyclopentane-1-carboxamide
CID 110907185
4-amino-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]butanamide;dihydrochloride
CID 119399617
3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]propanamide
CID 8589612
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanamide
CID 9452818
4-(4-fluorophenyl)-4-oxo-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]butanamide
CID 37483127
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methoxyacetamide
CID 71842546
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(4-cyanophenyl)propanamide
CID 47043373

Frequently Asked Questions

What is the IUPAC name of N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanamide?
The IUPAC name of N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanamide (CID 55749706) is N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanamide.
What is the SMILES notation for N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanamide?
The canonical SMILES for N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanamide is O=C(CCN1C(=O)NC2(CCCC2)C1=O)NCc1ccc(N2CCCCCC2)nc1.
What is the InChIKey of N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanamide?
The InChIKey is FHODYTATDYEHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3/c28-19(9-14-27-20(29)22(25-21(27)30)10-3-4-11-22)24-16-17-7-8-18(23-15-17)26-12-5-1-2-6-13-26/h7-8,15H,1-6,9-14,16H2,(H,24,28)(H,25,30).
What are the key properties of N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanamide?
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanamide has a molecular weight of 413.52 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanamide is sourced from PubChem (CID 55749706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).