(4aS,8aS)-6-(2-bromoprop-2-enyl)-1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine

C14H23BrN2 — CID 124778520

IUPAC(4aS,8aS)-6-(2-bromoprop-2-enyl)-1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
SMILESC=C(Br)CN1CC[C@H]2[C@@H](CCCN2C2CC2)C1
InChIInChI=1S/C14H23BrN2/c1-11(15)9-16-8-6-14-12(10-16)3-2-7-17(14)13-4-5-13/h12-14H,1-10H2/t12-,14-/m0/s1
InChIKeyVSHASFGUZIRYGS-JSGCOSHPSA-N
MW299.26 g/mol
LogP2.84
Rot. Bonds3

About (4aS,8aS)-6-(2-bromoprop-2-enyl)-1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine

(4aS,8aS)-6-(2-bromoprop-2-enyl)-1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine (PubChem CID 124778520) has the molecular formula C14H23BrN2 and a molecular weight of 299.26 g/mol. Its IUPAC name is (4aS,8aS)-6-(2-bromoprop-2-enyl)-1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine.

Molecular Properties

Compound Name(4aS,8aS)-6-(2-bromoprop-2-enyl)-1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
PubChem CID124778520
Molecular FormulaC14H23BrN2
Molecular Weight299.26 g/mol
Exact Mass298.10
IUPAC Name(4aS,8aS)-6-(2-bromoprop-2-enyl)-1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
SMILESC=C(Br)CN1CC[C@H]2[C@@H](CCCN2C2CC2)C1
InChIInChI=1S/C14H23BrN2/c1-11(15)9-16-8-6-14-12(10-16)3-2-7-17(14)13-4-5-13/h12-14H,1-10H2/t12-,14-/m0/s1
InChIKeyVSHASFGUZIRYGS-JSGCOSHPSA-N
XLogP2.84
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-6-(2-bromoprop-2-enyl)-1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine?
The IUPAC name of (4aS,8aS)-6-(2-bromoprop-2-enyl)-1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine (CID 124778520) is (4aS,8aS)-6-(2-bromoprop-2-enyl)-1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine.
What is the SMILES notation for (4aS,8aS)-6-(2-bromoprop-2-enyl)-1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine?
The canonical SMILES for (4aS,8aS)-6-(2-bromoprop-2-enyl)-1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine is C=C(Br)CN1CC[C@H]2[C@@H](CCCN2C2CC2)C1.
What is the InChIKey of (4aS,8aS)-6-(2-bromoprop-2-enyl)-1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine?
The InChIKey is VSHASFGUZIRYGS-JSGCOSHPSA-N. The full InChI is InChI=1S/C14H23BrN2/c1-11(15)9-16-8-6-14-12(10-16)3-2-7-17(14)13-4-5-13/h12-14H,1-10H2/t12-,14-/m0/s1.
What are the key properties of (4aS,8aS)-6-(2-bromoprop-2-enyl)-1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine?
(4aS,8aS)-6-(2-bromoprop-2-enyl)-1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine has a molecular weight of 299.26 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-6-(2-bromoprop-2-enyl)-1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine is sourced from PubChem (CID 124778520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).