N-[(3S,7aS)-5-methyl-3-phenyl-2-(7H-purin-6-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide

C21H25N7O — CID 155987161

IUPACN-[(3S,7aS)-5-methyl-3-phenyl-2-(7H-purin-6-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide
SMILESCC(=O)N[C@@]12CCN(C)CC1[C@@H](c1ccccc1)N(c1ncnc3nc[nH]c13)C2
InChIInChI=1S/C21H25N7O/c1-14(29)26-21-8-9-27(2)10-16(21)18(15-6-4-3-5-7-15)28(11-21)20-17-19(23-12-22-17)24-13-25-20/h3-7,12-13,16,18H,8-11H2,1-2H3,(H,26,29)(H,22,23,24,25)/t16?,18-,21-/m1/s1
InChIKeyHCXKUCCNSBKYNN-QHNQYTFYSA-N
MW391.48 g/mol
LogP1.74
Rot. Bonds3

About N-[(3S,7aS)-5-methyl-3-phenyl-2-(7H-purin-6-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide

N-[(3S,7aS)-5-methyl-3-phenyl-2-(7H-purin-6-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide (PubChem CID 155987161) has the molecular formula C21H25N7O and a molecular weight of 391.48 g/mol. Its IUPAC name is N-[(3S,7aS)-5-methyl-3-phenyl-2-(7H-purin-6-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide.

Molecular Properties

Compound NameN-[(3S,7aS)-5-methyl-3-phenyl-2-(7H-purin-6-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide
PubChem CID155987161
Molecular FormulaC21H25N7O
Molecular Weight391.48 g/mol
Exact Mass391.21
IUPAC NameN-[(3S,7aS)-5-methyl-3-phenyl-2-(7H-purin-6-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide
SMILESCC(=O)N[C@@]12CCN(C)CC1[C@@H](c1ccccc1)N(c1ncnc3nc[nH]c13)C2
InChIInChI=1S/C21H25N7O/c1-14(29)26-21-8-9-27(2)10-16(21)18(15-6-4-3-5-7-15)28(11-21)20-17-19(23-12-22-17)24-13-25-20/h3-7,12-13,16,18H,8-11H2,1-2H3,(H,26,29)(H,22,23,24,25)/t16?,18-,21-/m1/s1
InChIKeyHCXKUCCNSBKYNN-QHNQYTFYSA-N
XLogP1.74
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,7aS)-5-methyl-3-phenyl-2-(7H-purin-6-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide?
The IUPAC name of N-[(3S,7aS)-5-methyl-3-phenyl-2-(7H-purin-6-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide (CID 155987161) is N-[(3S,7aS)-5-methyl-3-phenyl-2-(7H-purin-6-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide.
What is the SMILES notation for N-[(3S,7aS)-5-methyl-3-phenyl-2-(7H-purin-6-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide?
The canonical SMILES for N-[(3S,7aS)-5-methyl-3-phenyl-2-(7H-purin-6-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide is CC(=O)N[C@@]12CCN(C)CC1[C@@H](c1ccccc1)N(c1ncnc3nc[nH]c13)C2.
What is the InChIKey of N-[(3S,7aS)-5-methyl-3-phenyl-2-(7H-purin-6-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide?
The InChIKey is HCXKUCCNSBKYNN-QHNQYTFYSA-N. The full InChI is InChI=1S/C21H25N7O/c1-14(29)26-21-8-9-27(2)10-16(21)18(15-6-4-3-5-7-15)28(11-21)20-17-19(23-12-22-17)24-13-25-20/h3-7,12-13,16,18H,8-11H2,1-2H3,(H,26,29)(H,22,23,24,25)/t16?,18-,21-/m1/s1.
What are the key properties of N-[(3S,7aS)-5-methyl-3-phenyl-2-(7H-purin-6-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide?
N-[(3S,7aS)-5-methyl-3-phenyl-2-(7H-purin-6-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide has a molecular weight of 391.48 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,7aS)-5-methyl-3-phenyl-2-(7H-purin-6-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide is sourced from PubChem (CID 155987161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).