N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]acetamide

C24H37N5O4 — CID 98790310

IUPACN-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]acetamide
SMILESCCCCn1c(=O)n(CC(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)c(=O)c2c1nc(CO)n2CCC
InChIInChI=1S/C24H37N5O4/c1-4-6-10-28-22-21(27(9-5-2)19(14-30)26-22)23(32)29(24(28)33)13-20(31)25-15(3)18-12-16-7-8-17(18)11-16/h15-18,30H,4-14H2,1-3H3,(H,25,31)/t15-,16-,17-,18-/m0/s1
InChIKeyRXJONEVIPBDIBR-XSLAGTTESA-N
MW459.59 g/mol
LogP2.00
Rot. Bonds10

About N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]acetamide

N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]acetamide (PubChem CID 98790310) has the molecular formula C24H37N5O4 and a molecular weight of 459.59 g/mol. Its IUPAC name is N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]acetamide
PubChem CID98790310
Molecular FormulaC24H37N5O4
Molecular Weight459.59 g/mol
Exact Mass459.28
IUPAC NameN-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]acetamide
SMILESCCCCn1c(=O)n(CC(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)c(=O)c2c1nc(CO)n2CCC
InChIInChI=1S/C24H37N5O4/c1-4-6-10-28-22-21(27(9-5-2)19(14-30)26-22)23(32)29(24(28)33)13-20(31)25-15(3)18-12-16-7-8-17(18)11-16/h15-18,30H,4-14H2,1-3H3,(H,25,31)/t15-,16-,17-,18-/m0/s1
InChIKeyRXJONEVIPBDIBR-XSLAGTTESA-N
XLogP2.00
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]-N-(3-propan-2-ylphenyl)acetamide
CID 55480119
3-butyl-1-ethyl-8-(hydroxymethyl)-7-propylpurine-2,6-dione
CID 110882468
3-butyl-8-(hydroxymethyl)-1-prop-2-enyl-7-propylpurine-2,6-dione
CID 71900474
N,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethyl]pentanediamide
CID 3500052
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 98682052
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-(1-hydroxyethyl)piperidin-1-yl]acetamide
CID 111113999
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 129376007
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetamide
CID 110226345
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetamide
CID 98078743
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(2-methylbenzimidazol-1-yl)acetamide
CID 3975167
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-oxoquinoxalin-1-yl)acetamide
CID 98431117
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-butyl-5-chloro-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 98422466

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]acetamide?
The IUPAC name of N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]acetamide (CID 98790310) is N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]acetamide?
The canonical SMILES for N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]acetamide is CCCCn1c(=O)n(CC(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)c(=O)c2c1nc(CO)n2CCC.
What is the InChIKey of N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]acetamide?
The InChIKey is RXJONEVIPBDIBR-XSLAGTTESA-N. The full InChI is InChI=1S/C24H37N5O4/c1-4-6-10-28-22-21(27(9-5-2)19(14-30)26-22)23(32)29(24(28)33)13-20(31)25-15(3)18-12-16-7-8-17(18)11-16/h15-18,30H,4-14H2,1-3H3,(H,25,31)/t15-,16-,17-,18-/m0/s1.
What are the key properties of N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]acetamide?
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]acetamide has a molecular weight of 459.59 g/mol, XLogP of 2.00, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]acetamide is sourced from PubChem (CID 98790310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).