N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide

C20H29N5O3 — CID 98682052

IUPACN-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
SMILESC[C@H](NC(=O)CCCn1cnc2c1c(=O)n(C)c(=O)n2C)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C20H29N5O3/c1-12(15-10-13-6-7-14(15)9-13)22-16(26)5-4-8-25-11-21-18-17(25)19(27)24(3)20(28)23(18)2/h11-15H,4-10H2,1-3H3,(H,22,26)/t12-,13-,14-,15+/m0/s1
InChIKeyDXCJQDJBCIUJCO-ZQDZILKHSA-N
MW387.48 g/mol
LogP1.15
Rot. Bonds6

About N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide

N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide (PubChem CID 98682052) has the molecular formula C20H29N5O3 and a molecular weight of 387.48 g/mol. Its IUPAC name is N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide.

Molecular Properties

Compound NameN-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
PubChem CID98682052
Molecular FormulaC20H29N5O3
Molecular Weight387.48 g/mol
Exact Mass387.23
IUPAC NameN-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
SMILESC[C@H](NC(=O)CCCn1cnc2c1c(=O)n(C)c(=O)n2C)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C20H29N5O3/c1-12(15-10-13-6-7-14(15)9-13)22-16(26)5-4-8-25-11-21-18-17(25)19(27)24(3)20(28)23(18)2/h11-15H,4-10H2,1-3H3,(H,22,26)/t12-,13-,14-,15+/m0/s1
InChIKeyDXCJQDJBCIUJCO-ZQDZILKHSA-N
XLogP1.15
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide 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

4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[(1S,2R)-2-methylcyclopropyl]methyl]butanamide
CID 39600457
N-[1-(4-chlorophenyl)-2-methylpropyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 24600983
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2R)-pentan-2-yl]propanamide
CID 27873487
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-(methylamino)butanamide
CID 60841318
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 51290020
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4,6-trimethylphenyl)butanamide
CID 18775193
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide
CID 19549905
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-propan-2-ylacetamide
CID 694655
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 112770420
N-(3-butoxypropyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 37346021
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-chloro-3-methylpyrazol-1-yl)propanamide
CID 19544012
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-oxo-1-pyridinyl)acetamide
CID 129377497

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide?
The IUPAC name of 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) is N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide.
What is the SMILES notation for N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide?
The canonical SMILES for N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide is C[C@H](NC(=O)CCCn1cnc2c1c(=O)n(C)c(=O)n2C)[C@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide?
The InChIKey is DXCJQDJBCIUJCO-ZQDZILKHSA-N. The full InChI is InChI=1S/C20H29N5O3/c1-12(15-10-13-6-7-14(15)9-13)22-16(26)5-4-8-25-11-21-18-17(25)19(27)24(3)20(28)23(18)2/h11-15H,4-10H2,1-3H3,(H,22,26)/t12-,13-,14-,15+/m0/s1.
What are the key properties of N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide?
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide has a molecular weight of 387.48 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide is sourced from PubChem (CID 98682052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).