[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[(3R,5R)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-methyl-1-adamantyl]methanone

C25H36N2O — CID 175631457

IUPAC[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[(3R,5R)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-methyl-1-adamantyl]methanone
SMILESC=C(/C=C\C=C/C)[C@]12CC3CC(C(=O)N4C[C@H]5CNC[C@H]5C4)(C[C@](C)(C3)C1)C2
InChIInChI=1S/C25H36N2O/c1-4-5-6-7-18(2)24-9-19-8-23(3,15-24)16-25(10-19,17-24)22(28)27-13-20-11-26-12-21(20)14-27/h4-7,19-21,26H,2,8-17H2,1,3H3/b5-4-,7-6-/t19?,20-,21+,23-,24-,25?/m1/s1
InChIKeyMQJORPGJZCCZDQ-ZGIMZVSBSA-N
MW380.58 g/mol
LogP4.33
Rot. Bonds4

About [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[(3R,5R)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-methyl-1-adamantyl]methanone

[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[(3R,5R)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-methyl-1-adamantyl]methanone (PubChem CID 175631457) has the molecular formula C25H36N2O and a molecular weight of 380.58 g/mol. Its IUPAC name is [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[(3R,5R)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-methyl-1-adamantyl]methanone.

Molecular Properties

Compound Name[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[(3R,5R)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-methyl-1-adamantyl]methanone
PubChem CID175631457
Molecular FormulaC25H36N2O
Molecular Weight380.58 g/mol
Exact Mass380.28
IUPAC Name[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[(3R,5R)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-methyl-1-adamantyl]methanone
SMILESC=C(/C=C\C=C/C)[C@]12CC3CC(C(=O)N4C[C@H]5CNC[C@H]5C4)(C[C@](C)(C3)C1)C2
InChIInChI=1S/C25H36N2O/c1-4-5-6-7-18(2)24-9-19-8-23(3,15-24)16-25(10-19,17-24)22(28)27-13-20-11-26-12-21(20)14-27/h4-7,19-21,26H,2,8-17H2,1,3H3/b5-4-,7-6-/t19?,20-,21+,23-,24-,25?/m1/s1
InChIKeyMQJORPGJZCCZDQ-ZGIMZVSBSA-N
XLogP4.33
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.58
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[(3R,5R)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-methyl-1-adamantyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[(3R,5R)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-methyl-1-adamantyl]methanone?
The IUPAC name of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[(3R,5R)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-methyl-1-adamantyl]methanone (CID 175631457) is [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[(3R,5R)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-methyl-1-adamantyl]methanone.
What is the SMILES notation for [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[(3R,5R)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-methyl-1-adamantyl]methanone?
The canonical SMILES for [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[(3R,5R)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-methyl-1-adamantyl]methanone is C=C(/C=C\C=C/C)[C@]12CC3CC(C(=O)N4C[C@H]5CNC[C@H]5C4)(C[C@](C)(C3)C1)C2.
What is the InChIKey of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[(3R,5R)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-methyl-1-adamantyl]methanone?
The InChIKey is MQJORPGJZCCZDQ-ZGIMZVSBSA-N. The full InChI is InChI=1S/C25H36N2O/c1-4-5-6-7-18(2)24-9-19-8-23(3,15-24)16-25(10-19,17-24)22(28)27-13-20-11-26-12-21(20)14-27/h4-7,19-21,26H,2,8-17H2,1,3H3/b5-4-,7-6-/t19?,20-,21+,23-,24-,25?/m1/s1.
What are the key properties of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[(3R,5R)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-methyl-1-adamantyl]methanone?
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[(3R,5R)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-methyl-1-adamantyl]methanone has a molecular weight of 380.58 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[(3R,5R)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-methyl-1-adamantyl]methanone is sourced from PubChem (CID 175631457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).