3-(3-aminopropoxy)-N-[[3-hydroxy-1-(1,6-naphthyridin-4-yl)pyrrolidin-3-yl]methyl]benzamide

C23H27N5O3 — CID 110153883

IUPAC3-(3-aminopropoxy)-N-[[3-hydroxy-1-(1,6-naphthyridin-4-yl)pyrrolidin-3-yl]methyl]benzamide
SMILESNCCCOc1cccc(C(=O)NCC2(O)CCN(c3ccnc4ccncc34)C2)c1
InChIInChI=1S/C23H27N5O3/c24-8-2-12-31-18-4-1-3-17(13-18)22(29)27-15-23(30)7-11-28(16-23)21-6-10-26-20-5-9-25-14-19(20)21/h1,3-6,9-10,13-14,30H,2,7-8,11-12,15-16,24H2,(H,27,29)
InChIKeySFKHXFCONWWRGV-UHFFFAOYSA-N
MW421.50 g/mol
LogP1.73
Rot. Bonds8

About 3-(3-aminopropoxy)-N-[[3-hydroxy-1-(1,6-naphthyridin-4-yl)pyrrolidin-3-yl]methyl]benzamide

3-(3-aminopropoxy)-N-[[3-hydroxy-1-(1,6-naphthyridin-4-yl)pyrrolidin-3-yl]methyl]benzamide (PubChem CID 110153883) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is 3-(3-aminopropoxy)-N-[[3-hydroxy-1-(1,6-naphthyridin-4-yl)pyrrolidin-3-yl]methyl]benzamide.

Molecular Properties

Compound Name3-(3-aminopropoxy)-N-[[3-hydroxy-1-(1,6-naphthyridin-4-yl)pyrrolidin-3-yl]methyl]benzamide
PubChem CID110153883
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name3-(3-aminopropoxy)-N-[[3-hydroxy-1-(1,6-naphthyridin-4-yl)pyrrolidin-3-yl]methyl]benzamide
SMILESNCCCOc1cccc(C(=O)NCC2(O)CCN(c3ccnc4ccncc34)C2)c1
InChIInChI=1S/C23H27N5O3/c24-8-2-12-31-18-4-1-3-17(13-18)22(29)27-15-23(30)7-11-28(16-23)21-6-10-26-20-5-9-25-14-19(20)21/h1,3-6,9-10,13-14,30H,2,7-8,11-12,15-16,24H2,(H,27,29)
InChIKeySFKHXFCONWWRGV-UHFFFAOYSA-N
XLogP1.73
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)pyrrolidin-3-yl]methylcarbamoyl]phenoxy]acetic acid
CID 124966436
4-(aminomethyl)-N-[[(3R)-3-hydroxy-1-(1,6-naphthyridin-4-yl)pyrrolidin-3-yl]methyl]benzamide
CID 125014600
3-(3-aminopropoxy)-N-[[3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylbenzamide
CID 110153924
4-amino-N-[[3-hydroxy-1-(1,6-naphthyridin-4-yl)pyrrolidin-3-yl]methyl]butanamide
CID 110153839
2-[3-[[(3S)-3-hydroxy-1-(1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methylcarbamoyl]phenoxy]acetic acid
CID 124982674
2-[3-[[(3R)-3-hydroxy-1-(1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methylcarbamoyl]phenoxy]acetic acid
CID 124982673
4-[[3-hydroxy-1-(1,6-naphthyridin-4-yl)pyrrolidin-3-yl]methylamino]-4-oxobutanoic acid
CID 110153849
4-(3-aminopropoxy)-N-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylbenzamide
CID 124976596
3-[2-(dimethylamino)ethoxy]-N-[[3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylbenzamide
CID 132779791
3-(3-aminopropoxy)-N-[[3-hydroxy-1-(6-methyl-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methyl]-N-methylbenzamide
CID 110158915
4-(2-aminoethoxy)-N-[[4-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-4-yl]methyl]-N-methylbenzamide
CID 110153965
3-(aminomethyl)-N-[[(3R)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylbenzamide
CID 124998585

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropoxy)-N-[[3-hydroxy-1-(1,6-naphthyridin-4-yl)pyrrolidin-3-yl]methyl]benzamide?
The IUPAC name of 3-(3-aminopropoxy)-N-[[3-hydroxy-1-(1,6-naphthyridin-4-yl)pyrrolidin-3-yl]methyl]benzamide (CID 110153883) is 3-(3-aminopropoxy)-N-[[3-hydroxy-1-(1,6-naphthyridin-4-yl)pyrrolidin-3-yl]methyl]benzamide.
What is the SMILES notation for 3-(3-aminopropoxy)-N-[[3-hydroxy-1-(1,6-naphthyridin-4-yl)pyrrolidin-3-yl]methyl]benzamide?
The canonical SMILES for 3-(3-aminopropoxy)-N-[[3-hydroxy-1-(1,6-naphthyridin-4-yl)pyrrolidin-3-yl]methyl]benzamide is NCCCOc1cccc(C(=O)NCC2(O)CCN(c3ccnc4ccncc34)C2)c1.
What is the InChIKey of 3-(3-aminopropoxy)-N-[[3-hydroxy-1-(1,6-naphthyridin-4-yl)pyrrolidin-3-yl]methyl]benzamide?
The InChIKey is SFKHXFCONWWRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c24-8-2-12-31-18-4-1-3-17(13-18)22(29)27-15-23(30)7-11-28(16-23)21-6-10-26-20-5-9-25-14-19(20)21/h1,3-6,9-10,13-14,30H,2,7-8,11-12,15-16,24H2,(H,27,29).
What are the key properties of 3-(3-aminopropoxy)-N-[[3-hydroxy-1-(1,6-naphthyridin-4-yl)pyrrolidin-3-yl]methyl]benzamide?
3-(3-aminopropoxy)-N-[[3-hydroxy-1-(1,6-naphthyridin-4-yl)pyrrolidin-3-yl]methyl]benzamide has a molecular weight of 421.50 g/mol, XLogP of 1.73, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropoxy)-N-[[3-hydroxy-1-(1,6-naphthyridin-4-yl)pyrrolidin-3-yl]methyl]benzamide is sourced from PubChem (CID 110153883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).