N-[(3aS,5R,6R,7aR)-2-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide

C18H29N5O2 — CID 172668003

IUPACN-[(3aS,5R,6R,7aR)-2-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCCc1cc(N2C[C@H]3C[C@@H](NC(C)=O)[C@H](O)C[C@H]3C2)nc(N(C)C)n1
InChIInChI=1S/C18H29N5O2/c1-5-14-8-17(21-18(20-14)22(3)4)23-9-12-6-15(19-11(2)24)16(25)7-13(12)10-23/h8,12-13,15-16,25H,5-7,9-10H2,1-4H3,(H,19,24)/t12-,13+,15-,16-/m1/s1
InChIKeyFIZJMSGNQDYZEQ-OCVGTWLNSA-N
MW347.46 g/mol
LogP0.82
Rot. Bonds4

About N-[(3aS,5R,6R,7aR)-2-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide

N-[(3aS,5R,6R,7aR)-2-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (PubChem CID 172668003) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is N-[(3aS,5R,6R,7aR)-2-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.

Molecular Properties

Compound NameN-[(3aS,5R,6R,7aR)-2-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
PubChem CID172668003
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC NameN-[(3aS,5R,6R,7aR)-2-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCCc1cc(N2C[C@H]3C[C@@H](NC(C)=O)[C@H](O)C[C@H]3C2)nc(N(C)C)n1
InChIInChI=1S/C18H29N5O2/c1-5-14-8-17(21-18(20-14)22(3)4)23-9-12-6-15(19-11(2)24)16(25)7-13(12)10-23/h8,12-13,15-16,25H,5-7,9-10H2,1-4H3,(H,19,24)/t12-,13+,15-,16-/m1/s1
InChIKeyFIZJMSGNQDYZEQ-OCVGTWLNSA-N
XLogP0.82
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(3aS,5R,6R,7aR)-2-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-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

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,5R,6R,7aR)-2-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The IUPAC name of N-[(3aS,5R,6R,7aR)-2-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (CID 172668003) is N-[(3aS,5R,6R,7aR)-2-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.
What is the SMILES notation for N-[(3aS,5R,6R,7aR)-2-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The canonical SMILES for N-[(3aS,5R,6R,7aR)-2-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is CCc1cc(N2C[C@H]3C[C@@H](NC(C)=O)[C@H](O)C[C@H]3C2)nc(N(C)C)n1.
What is the InChIKey of N-[(3aS,5R,6R,7aR)-2-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The InChIKey is FIZJMSGNQDYZEQ-OCVGTWLNSA-N. The full InChI is InChI=1S/C18H29N5O2/c1-5-14-8-17(21-18(20-14)22(3)4)23-9-12-6-15(19-11(2)24)16(25)7-13(12)10-23/h8,12-13,15-16,25H,5-7,9-10H2,1-4H3,(H,19,24)/t12-,13+,15-,16-/m1/s1.
What are the key properties of N-[(3aS,5R,6R,7aR)-2-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
N-[(3aS,5R,6R,7aR)-2-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide has a molecular weight of 347.46 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,5R,6R,7aR)-2-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is sourced from PubChem (CID 172668003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).