1-[(3aR,6S,7aS)-6-(4-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]pent-4-en-1-one

C19H25BrN2O — CID 51360898

IUPAC1-[(3aR,6S,7aS)-6-(4-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]pent-4-en-1-one
SMILESC=CCCC(=O)N1C[C@H]2CCN(C)[C@H]2C[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C19H25BrN2O/c1-3-4-5-19(23)22-13-15-10-11-21(2)17(15)12-18(22)14-6-8-16(20)9-7-14/h3,6-9,15,17-18H,1,4-5,10-13H2,2H3/t15-,17+,18+/m1/s1
InChIKeyNXSIOJGXKDWVSF-NJAFHUGGSA-N
MW377.33 g/mol
LogP4.01
Rot. Bonds4

About 1-[(3aR,6S,7aS)-6-(4-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]pent-4-en-1-one

1-[(3aR,6S,7aS)-6-(4-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]pent-4-en-1-one (PubChem CID 51360898) has the molecular formula C19H25BrN2O and a molecular weight of 377.33 g/mol. Its IUPAC name is 1-[(3aR,6S,7aS)-6-(4-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]pent-4-en-1-one.

Molecular Properties

Compound Name1-[(3aR,6S,7aS)-6-(4-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]pent-4-en-1-one
PubChem CID51360898
Molecular FormulaC19H25BrN2O
Molecular Weight377.33 g/mol
Exact Mass376.12
IUPAC Name1-[(3aR,6S,7aS)-6-(4-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]pent-4-en-1-one
SMILESC=CCCC(=O)N1C[C@H]2CCN(C)[C@H]2C[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C19H25BrN2O/c1-3-4-5-19(23)22-13-15-10-11-21(2)17(15)12-18(22)14-6-8-16(20)9-7-14/h3,6-9,15,17-18H,1,4-5,10-13H2,2H3/t15-,17+,18+/m1/s1
InChIKeyNXSIOJGXKDWVSF-NJAFHUGGSA-N
XLogP4.01
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.33
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6S,7aS)-6-(4-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]pent-4-en-1-one?
The IUPAC name of 1-[(3aR,6S,7aS)-6-(4-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]pent-4-en-1-one (CID 51360898) is 1-[(3aR,6S,7aS)-6-(4-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]pent-4-en-1-one.
What is the SMILES notation for 1-[(3aR,6S,7aS)-6-(4-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]pent-4-en-1-one?
The canonical SMILES for 1-[(3aR,6S,7aS)-6-(4-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]pent-4-en-1-one is C=CCCC(=O)N1C[C@H]2CCN(C)[C@H]2C[C@H]1c1ccc(Br)cc1.
What is the InChIKey of 1-[(3aR,6S,7aS)-6-(4-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]pent-4-en-1-one?
The InChIKey is NXSIOJGXKDWVSF-NJAFHUGGSA-N. The full InChI is InChI=1S/C19H25BrN2O/c1-3-4-5-19(23)22-13-15-10-11-21(2)17(15)12-18(22)14-6-8-16(20)9-7-14/h3,6-9,15,17-18H,1,4-5,10-13H2,2H3/t15-,17+,18+/m1/s1.
What are the key properties of 1-[(3aR,6S,7aS)-6-(4-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]pent-4-en-1-one?
1-[(3aR,6S,7aS)-6-(4-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]pent-4-en-1-one has a molecular weight of 377.33 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6S,7aS)-6-(4-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]pent-4-en-1-one is sourced from PubChem (CID 51360898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).